540498-20-2 (C23H25Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CC(C)N(C1=CC=CC=C1)C(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C23H25Cl2N5OS/c1-4-12-29-21(14-26-17-10-11-19(24)20(25)13-17)27-28-23(29)32-15-22(31)30(16(2)3)18-8-6-5-7-9-18/h4-11,13,16,26H,1,12,14-15H2,2-3H3

InChIKey

VDXCPUMRWBPMRM-UHFFFAOYSA-N

Compound name

2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

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]+	490.122976	214.5
[M+Na]+	512.104918	221.3
[M-H]-	488.108424	221.2
[M+NH4]+	507.149523	221.7
[M+K]+	528.078858	213.3
[M+H-H2O]+	472.112960	204.3
[M+HCOO]-	534.113901	220.4
[M+CH3COO]-	548.129551	241.9
[M+Na-2H]-	510.090366	210.1
[M]+	489.11515142	222.2
[M]-	489.11624858	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.122976

214.5

[M+Na]+

512.104918

221.3

[M-H]-

488.108424

221.2

[M+NH4]+

507.149523

221.7

[M+K]+

528.078858

213.3

[M+H-H2O]+

472.112960

204.3

[M+HCOO]-

534.113901

220.4

[M+CH3COO]-

548.129551

241.9

[M+Na-2H]-

510.090366

210.1

[M]+

489.11515142

222.2

[M]-

489.11624858

222.2

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

540498-20-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe