PubChemLite - Chembl232764 (C21H17Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CCO)Cl)Cl

InChI

InChI=1S/C21H17Cl2N5O2S/c22-16-10-13(2-1-9-29)3-7-18(16)24-20(30)12-31-21-25-26-27-28(21)19-8-6-15(11-17(19)23)14-4-5-14/h3,6-8,10-11,14,29H,4-5,9,12H2,(H,24,30)

InChIKey

WLMIPQKDBNGKKU-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxyprop-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]+	474.05528	197.0
[M+Na]+	496.03722	212.6
[M-H]-	472.04072	201.2
[M+NH4]+	491.08182	199.1
[M+K]+	512.01116	199.3
[M+H-H2O]+	456.04526	184.3
[M+HCOO]-	518.04620	198.9
[M+CH3COO]-	532.06185	203.7
[M+Na-2H]-	494.02267	194.4
[M]+	473.04745	199.4
[M]-	473.04855	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.05528

197.0

[M+Na]+

496.03722

212.6

[M-H]-

472.04072

201.2

[M+NH4]+

491.08182

199.1

[M+K]+

512.01116

199.3

[M+H-H2O]+

456.04526

184.3

[M+HCOO]-

518.04620

198.9

[M+CH3COO]-

532.06185

203.7

[M+Na-2H]-

494.02267

194.4

[M]+

473.04745

199.4

[M]-

473.04855

199.4

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

Chembl232764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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