CID 785151

3h-1,2,4-triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-

Structural Information

Molecular Formula
C9H9N3S
SMILES
CC1=NNC(=S)N1C2=CC=CC=C2
InChI
InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKey
VITIJXJNRKRDKF-UHFFFAOYSA-N
Compound name
3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

373
Patents

191.05171 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 138.4
[M+Na]+ 214.040928 149.9
[M-H]- 190.044434 141.1
[M+NH4]+ 209.085533 156.2
[M+K]+ 230.014868 144.6
[M+H-H2O]+ 174.048970 131.2
[M+HCOO]- 236.049911 155.1
[M+CH3COO]- 250.065561 151.6
[M+Na-2H]- 212.026376 140.9
[M]+ 191.05116142 138.7
[M]- 191.05225858 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe