PubChemLite - 539812-40-3 (C21H21Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H21Cl2N5OS/c1-3-10-28-19(12-24-16-7-4-6-15(22)11-16)26-27-21(28)30-13-20(29)25-18-9-5-8-17(23)14(18)2/h3-9,11,24H,1,10,12-13H2,2H3,(H,25,29)

InChIKey

XCKDXFBEANEIHR-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)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]+	462.09166	207.6
[M+Na]+	484.07360	216.4
[M-H]-	460.07710	213.3
[M+NH4]+	479.11820	215.7
[M+K]+	500.04754	206.9
[M+H-H2O]+	444.08164	197.9
[M+HCOO]-	506.08258	214.6
[M+CH3COO]-	520.09823	215.3
[M+Na-2H]-	482.05905	204.7
[M]+	461.08383	214.1
[M]-	461.08493	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.09166

207.6

[M+Na]+

484.07360

216.4

[M-H]-

460.07710

213.3

[M+NH4]+

479.11820

215.7

[M+K]+

500.04754

206.9

[M+H-H2O]+

444.08164

197.9

[M+HCOO]-

506.08258

214.6

[M+CH3COO]-

520.09823

215.3

[M+Na-2H]-

482.05905

204.7

[M]+

461.08383

214.1

[M]-

461.08493

214.1

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

539812-40-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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