PubChemLite - 477331-52-5 (C25H20ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2S/C=C/C(=O)NC3=CC=C(C=C3)C(=O)N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H20ClN5O2S/c1-16-2-12-21(13-3-16)31-24(18-4-8-19(26)9-5-18)29-30-25(31)34-15-14-22(32)28-20-10-6-17(7-11-20)23(27)33/h2-15H,1H3,(H2,27,33)(H,28,32)/b15-14+

InChIKey

VWLNTVZXEQKLLW-CCEZHUSRSA-N

Compound name

4-[[(E)-3-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-enoyl]amino]benzamide

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]+	490.10991	216.3
[M+Na]+	512.09185	224.3
[M-H]-	488.09535	225.5
[M+NH4]+	507.13645	221.6
[M+K]+	528.06579	214.8
[M+H-H2O]+	472.09989	205.5
[M+HCOO]-	534.10083	227.3
[M+CH3COO]-	548.11648	223.6
[M+Na-2H]-	510.07730	213.3
[M]+	489.10208	220.0
[M]-	489.10318	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.10991

216.3

[M+Na]+

512.09185

224.3

[M-H]-

488.09535

225.5

[M+NH4]+

507.13645

221.6

[M+K]+

528.06579

214.8

[M+H-H2O]+

472.09989

205.5

[M+HCOO]-

534.10083

227.3

[M+CH3COO]-

548.11648

223.6

[M+Na-2H]-

510.07730

213.3

[M]+

489.10208

220.0

[M]-

489.10318

220.0

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

477331-52-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe