CID 6878518

478255-99-1

Structural Information

Molecular Formula
C19H18N4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C(=C/C3=CC=CC=C3)/C
InChI
InChI=1S/C19H18N4S/c1-14-7-6-10-17(12-14)18-21-22-19(24)23(18)20-13-15(2)11-16-8-4-3-5-9-16/h3-13H,1-2H3,(H,22,24)/b15-11+,20-13+
InChIKey
DJHVQEMCITVASR-JPGHCFAASA-N
Compound name
3-(3-methylphenyl)-4-[(E)-[(E)-2-methyl-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

334.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13248 180.1
[M+Na]+ 357.11442 189.4
[M-H]- 333.11792 186.7
[M+NH4]+ 352.15902 192.1
[M+K]+ 373.08836 180.9
[M+H-H2O]+ 317.12246 170.4
[M+HCOO]- 379.12340 196.8
[M+CH3COO]- 393.13905 190.4
[M+Na-2H]- 355.09987 179.6
[M]+ 334.12465 180.8
[M]- 334.12575 180.8
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.