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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11211 177.1
[M+Na]+ 356.09405 189.8
[M-H]- 332.09755 183.7
[M+NH4]+ 351.13865 190.5
[M+K]+ 372.06799 180.7
[M+H-H2O]+ 316.10209 168.6
[M+HCOO]- 378.10303 194.5
[M+CH3COO]- 392.11868 188.3
[M+Na-2H]- 354.07950 178.0
[M]+ 333.10428 179.5
[M]- 333.10538 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.