CID 6878543

478256-13-2

Structural Information

Molecular Formula
C18H16N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H16N4S/c1-14-7-5-11-16(13-14)17-20-21-18(23)22(17)19-12-6-10-15-8-3-2-4-9-15/h2-13H,1H3,(H,21,23)/b10-6+,19-12+
InChIKey
DFPWXJAVFNUMOQ-ATFGCDJJSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10956 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 175.4
[M+Na]+ 343.09878 190.4
[M+NH4]+ 338.14338 182.8
[M+K]+ 359.07272 180.9
[M-H]- 319.10228 180.6
[M+Na-2H]- 341.08423 184.9
[M]+ 320.10901 179.5
[M]- 320.11011 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.