CID 6878354

478256-40-5

Structural Information

Molecular Formula

C₁₆H₁₂ClN₅O₂S

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C16H12ClN5O2S/c1-10-3-2-4-11(7-10)15-19-20-16(25)21(15)18-9-12-8-13(22(23)24)5-6-14(12)17/h2-9H,1H3,(H,20,25)/b18-9+

InChIKey

ROGFDQMMJNCVNA-GIJQJNRQSA-N

Compound name

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.04 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

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]+	374.047276	184.6
[M+Na]+	396.029218	194.0
[M-H]-	372.032724	191.6
[M+NH4]+	391.073823	194.7
[M+K]+	412.003158	181.6
[M+H-H2O]+	356.037260	179.7
[M+HCOO]-	418.038201	198.8
[M+CH3COO]-	432.053851	208.8
[M+Na-2H]-	394.014666	187.1
[M]+	373.03945142	185.9
[M]-	373.04054858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.