CID 135703783

478256-18-7

Structural Information

Molecular Formula

C₁₈H₁₅N₅S

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CNC4=CC=CC=C43

InChI

InChI=1S/C18H15N5S/c1-12-5-4-6-13(9-12)17-21-22-18(24)23(17)20-11-14-10-19-16-8-3-2-7-15(14)16/h2-11,19H,1H3,(H,22,24)/b20-11+

InChIKey

KMKXLAXUXYIBEV-RGVLZGJSSA-N

Compound name

4-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.10483 Da
Monoisotopic Mass: 3.8
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]+	334.112106	177.1
[M+Na]+	356.094048	189.8
[M-H]-	332.097554	183.7
[M+NH4]+	351.138653	190.5
[M+K]+	372.067988	180.7
[M+H-H2O]+	316.102090	168.6
[M+HCOO]-	378.103031	194.5
[M+CH3COO]-	392.118681	188.3
[M+Na-2H]-	354.079496	178.0
[M]+	333.10428142	179.5
[M]-	333.10537858	179.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.