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 175.7
[M+Na]+ 343.09878 185.9
[M-H]- 319.10228 182.3
[M+NH4]+ 338.14338 188.4
[M+K]+ 359.07272 177.0
[M+H-H2O]+ 303.10682 166.0
[M+HCOO]- 365.10776 193.8
[M+CH3COO]- 379.12341 186.5
[M+Na-2H]- 341.08423 176.7
[M]+ 320.10901 176.6
[M]- 320.11011 176.6
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.