PubChemLite - Acetamide, n-[4-(3-amino-3-ethyl-1-pentynyl)-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]- (C25H26Cl2N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H26Cl2N6OS/c1-3-25(28,4-2)12-11-16-5-9-21(19(26)13-16)29-23(34)15-35-24-30-31-32-33(24)22-10-8-18(14-20(22)27)17-6-7-17/h5,8-10,13-14,17H,3-4,6-7,15,28H2,1-2H3,(H,29,34)

InChIKey

VDIZLOSHSMQKJO-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-ethylpent-1-ynyl)-2-chlorophenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	529.13388	216.0
[M+Na]+	551.11582	229.7
[M-H]-	527.11932	220.5
[M+NH4]+	546.16042	216.4
[M+K]+	567.08976	216.4
[M+H-H2O]+	511.12386	202.9
[M+HCOO]-	573.12480	216.8
[M+CH3COO]-	587.14045	221.1
[M+Na-2H]-	549.10127	212.6
[M]+	528.12605	218.1
[M]-	528.12715	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.13388

216.0

[M+Na]+

551.11582

229.7

[M-H]-

527.11932

220.5

[M+NH4]+

546.16042

216.4

[M+K]+

567.08976

216.4

[M+H-H2O]+

511.12386

202.9

[M+HCOO]-

573.12480

216.8

[M+CH3COO]-

587.14045

221.1

[M+Na-2H]-

549.10127

212.6

[M]+

528.12605

218.1

[M]-

528.12715

218.1

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

Acetamide, n-[4-(3-amino-3-ethyl-1-pentynyl)-2-chlorophenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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