PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide (C25H19ClF3N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H19ClF3N5OS/c1-16-2-12-21(13-3-16)34-23(18-6-10-20(26)11-7-18)32-33-24(34)36-15-22(35)31-30-14-17-4-8-19(9-5-17)25(27,28)29/h2-14H,15H2,1H3,(H,31,35)/b30-14+

InChIKey

CADFVPIOJMBNEB-AMVVHIIESA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]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]+	530.10238	222.9
[M+Na]+	552.08432	232.2
[M-H]-	528.08782	229.8
[M+NH4]+	547.12892	227.8
[M+K]+	568.05826	222.1
[M+H-H2O]+	512.09236	208.8
[M+HCOO]-	574.09330	231.8
[M+CH3COO]-	588.10895	229.6
[M+Na-2H]-	550.06977	221.1
[M]+	529.09455	225.8
[M]-	529.09565	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.10238

222.9

[M+Na]+

552.08432

232.2

[M-H]-

528.08782

229.8

[M+NH4]+

547.12892

227.8

[M+K]+

568.05826

222.1

[M+H-H2O]+

512.09236

208.8

[M+HCOO]-

574.09330

231.8

[M+CH3COO]-

588.10895

229.6

[M+Na-2H]-

550.06977

221.1

[M]+

529.09455

225.8

[M]-

529.09565

225.8

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe