PubChemLite - Chembl232576 (C22H19Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19Cl2N5O2S/c23-17-11-14(3-1-2-10-30)4-8-19(17)25-21(31)13-32-22-26-27-28-29(22)20-9-7-16(12-18(20)24)15-5-6-15/h4,7-9,11-12,15,30H,2,5-6,10,13H2,(H,25,31)

InChIKey

YGWYLCTVXDISQZ-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(4-hydroxybut-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]+	488.07094	199.9
[M+Na]+	510.05288	215.1
[M-H]-	486.05638	204.0
[M+NH4]+	505.09748	201.6
[M+K]+	526.02682	201.8
[M+H-H2O]+	470.06092	187.1
[M+HCOO]-	532.06186	201.6
[M+CH3COO]-	546.07751	206.3
[M+Na-2H]-	508.03833	197.1
[M]+	487.06311	202.7
[M]-	487.06421	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.07094

199.9

[M+Na]+

510.05288

215.1

[M-H]-

486.05638

204.0

[M+NH4]+

505.09748

201.6

[M+K]+

526.02682

201.8

[M+H-H2O]+

470.06092

187.1

[M+HCOO]-

532.06186

201.6

[M+CH3COO]-

546.07751

206.3

[M+Na-2H]-

508.03833

197.1

[M]+

487.06311

202.7

[M]-

487.06421

202.7

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

Chembl232576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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