PubChemLite - Chembl425061 (C23H21ClN4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21ClN4O2S/c1-14-8-9-19(18(24)12-14)25-22(29)13-31-23-27-26-15(2)28(23)20-10-11-21(30-3)17-7-5-4-6-16(17)20/h4-12H,13H2,1-3H3,(H,25,29)

InChIKey

YRCBZNCRAXIMCK-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-methylphenyl)-2-[[4-(4-methoxynaphthalen-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]+	453.11464	207.6
[M+Na]+	475.09658	219.0
[M-H]-	451.10008	215.7
[M+NH4]+	470.14118	216.9
[M+K]+	491.07052	210.7
[M+H-H2O]+	435.10462	197.8
[M+HCOO]-	497.10556	219.2
[M+CH3COO]-	511.12121	217.0
[M+Na-2H]-	473.08203	207.0
[M]+	452.10681	217.2
[M]-	452.10791	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.11464

207.6

[M+Na]+

475.09658

219.0

[M-H]-

451.10008

215.7

[M+NH4]+

470.14118

216.9

[M+K]+

491.07052

210.7

[M+H-H2O]+

435.10462

197.8

[M+HCOO]-

497.10556

219.2

[M+CH3COO]-

511.12121

217.0

[M+Na-2H]-

473.08203

207.0

[M]+

452.10681

217.2

[M]-

452.10791

217.2

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

Chembl425061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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