PubChemLite - Chembl451253 (C24H23ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C4=CC=CC=C43)C)C)C)Cl

InChI

InChI=1S/C24H23ClN4OS/c1-14-9-10-21(20(25)11-14)26-22(30)13-31-24-28-27-17(4)29(24)23-16(3)12-15(2)18-7-5-6-8-19(18)23/h5-12H,13H2,1-4H3,(H,26,30)

InChIKey

NFGIFTPSFVVFEQ-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-methylphenyl)-2-[[4-(2,4-dimethylnaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]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]+	451.13538	209.9
[M+Na]+	473.11732	222.0
[M-H]-	449.12082	218.1
[M+NH4]+	468.16192	219.7
[M+K]+	489.09126	212.7
[M+H-H2O]+	433.12536	200.2
[M+HCOO]-	495.12630	220.9
[M+CH3COO]-	509.14195	219.3
[M+Na-2H]-	471.10277	207.8
[M]+	450.12755	218.9
[M]-	450.12865	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13538

209.9

[M+Na]+

473.11732

222.0

[M-H]-

449.12082

218.1

[M+NH4]+

468.16192

219.7

[M+K]+

489.09126

212.7

[M+H-H2O]+

433.12536

200.2

[M+HCOO]-

495.12630

220.9

[M+CH3COO]-

509.14195

219.3

[M+Na-2H]-

471.10277

207.8

[M]+

450.12755

218.9

[M]-

450.12865

218.9

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

Chembl451253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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