2-[[2-[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]hydrazinylidene]methyl]benzoic acid (C25H20ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN=CC3=CC=CC=C3C(=O)O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H20ClN5O3S/c1-16-6-12-20(13-7-16)31-23(17-8-10-19(26)11-9-17)29-30-25(31)35-15-22(32)28-27-14-18-4-2-3-5-21(18)24(33)34/h2-14H,15H2,1H3,(H,28,32)(H,33,34)

InChIKey

JBXYFFPVRYHQBO-UHFFFAOYSA-N

Compound name

2-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

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]+	506.104806	218.3
[M+Na]+	528.086748	225.9
[M-H]-	504.090254	228.0
[M+NH4]+	523.131353	223.1
[M+K]+	544.060688	217.6
[M+H-H2O]+	488.094790	207.3
[M+HCOO]-	550.095731	230.1
[M+CH3COO]-	564.111381	225.7
[M+Na-2H]-	526.072196	216.6
[M]+	505.09698142	224.2
[M]-	505.09807858	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.104806

218.3

[M+Na]+

528.086748

225.9

[M-H]-

504.090254

228.0

[M+NH4]+

523.131353

223.1

[M+K]+

544.060688

217.6

[M+H-H2O]+

488.094790

207.3

[M+HCOO]-

550.095731

230.1

[M+CH3COO]-

564.111381

225.7

[M+Na-2H]-

526.072196

216.6

[M]+

505.09698142

224.2

[M]-

505.09807858

224.2

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

2-[[2-[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]hydrazinylidene]methyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe