PubChemLite - Carbamic acid, [3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-, ethyl ester (C26H26Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C26H26Cl2N6O3S/c1-4-37-25(36)30-26(2,3)12-11-16-5-9-21(19(27)13-16)29-23(35)15-38-24-31-32-33-34(24)22-10-8-18(14-20(22)28)17-6-7-17/h5,8-10,13-14,17H,4,6-7,15H2,1-3H3,(H,29,35)(H,30,36)

InChIKey

GIXPOBFXXSSPSM-UHFFFAOYSA-N

Compound name

ethyl N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	573.12368	224.3
[M+Na]+	595.10562	236.8
[M-H]-	571.10912	229.3
[M+NH4]+	590.15022	223.1
[M+K]+	611.07956	224.8
[M+H-H2O]+	555.11366	211.3
[M+HCOO]-	617.11460	224.9
[M+CH3COO]-	631.13025	251.0
[M+Na-2H]-	593.09107	221.1
[M]+	572.11585	228.6
[M]-	572.11695	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.12368

224.3

[M+Na]+

595.10562

236.8

[M-H]-

571.10912

229.3

[M+NH4]+

590.15022

223.1

[M+K]+

611.07956

224.8

[M+H-H2O]+

555.11366

211.3

[M+HCOO]-

617.11460

224.9

[M+CH3COO]-

631.13025

251.0

[M+Na-2H]-

593.09107

221.1

[M]+

572.11585

228.6

[M]-

572.11695

228.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbamic acid, [3-[3-chloro-4-[[[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe