PubChemLite - Chembl232765 (C23H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21Cl2N5O2S/c1-23(2,32)10-9-14-3-7-19(17(24)11-14)26-21(31)13-33-22-27-28-29-30(22)20-8-6-16(12-18(20)25)15-4-5-15/h3,6-8,11-12,15,32H,4-5,13H2,1-2H3,(H,26,31)

InChIKey

HIDSAPKGYMGXHV-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide

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]+	502.08658	208.4
[M+Na]+	524.06852	223.1
[M-H]-	500.07202	212.7
[M+NH4]+	519.11312	209.6
[M+K]+	540.04246	210.4
[M+H-H2O]+	484.07656	195.9
[M+HCOO]-	546.07750	208.4
[M+CH3COO]-	560.09315	214.3
[M+Na-2H]-	522.05397	205.7
[M]+	501.07875	210.9
[M]-	501.07985	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.08658

208.4

[M+Na]+

524.06852

223.1

[M-H]-

500.07202

212.7

[M+NH4]+

519.11312

209.6

[M+K]+

540.04246

210.4

[M+H-H2O]+

484.07656

195.9

[M+HCOO]-

546.07750

208.4

[M+CH3COO]-

560.09315

214.3

[M+Na-2H]-

522.05397

205.7

[M]+

501.07875

210.9

[M]-

501.07985

210.9

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

Chembl232765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe