PubChemLite - Chembl233167 (C24H23Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23Cl2N5O2S/c1-24(2,14-32)10-9-15-3-7-20(18(25)11-15)27-22(33)13-34-23-28-29-30-31(23)21-8-6-17(12-19(21)26)16-4-5-16/h3,6-8,11-12,16,32H,4-5,13-14H2,1-2H3,(H,27,33)

InChIKey

ZLRYZXMLGYXCBB-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-hydroxy-3,3-dimethylbut-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]+	516.10228	211.4
[M+Na]+	538.08422	225.7
[M-H]-	514.08772	215.5
[M+NH4]+	533.12882	212.1
[M+K]+	554.05816	212.8
[M+H-H2O]+	498.09226	198.7
[M+HCOO]-	560.09320	211.1
[M+CH3COO]-	574.10885	216.9
[M+Na-2H]-	536.06967	208.3
[M]+	515.09445	214.2
[M]-	515.09555	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10228

211.4

[M+Na]+

538.08422

225.7

[M-H]-

514.08772

215.5

[M+NH4]+

533.12882

212.1

[M+K]+

554.05816

212.8

[M+H-H2O]+

498.09226

198.7

[M+HCOO]-

560.09320

211.1

[M+CH3COO]-

574.10885

216.9

[M+Na-2H]-

536.06967

208.3

[M]+

515.09445

214.2

[M]-

515.09555

214.2

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

Chembl233167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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