CID 719799

4-methyl-5-phenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C9H9N3S
SMILES
CN1C(=NNC1=S)C2=CC=CC=C2
InChI
InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
InChIKey
XGLHJEZLNGXEAZ-UHFFFAOYSA-N
Compound name
4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

288
Patents

191.05171 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05899 138.4
[M+Na]+ 214.04093 149.9
[M-H]- 190.04443 141.1
[M+NH4]+ 209.08553 156.2
[M+K]+ 230.01487 144.6
[M+H-H2O]+ 174.04897 131.2
[M+HCOO]- 236.04991 155.1
[M+CH3COO]- 250.06556 151.6
[M+Na-2H]- 212.02638 140.9
[M]+ 191.05116 138.7
[M]- 191.05226 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