CID 677540

Diphenyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H11N3S
SMILES
C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
InChIKey
QGTQPTZBBLHLBV-UHFFFAOYSA-N
Compound name
3,4-diphenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1278
Patents

253.06737 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07465 154.8
[M+Na]+ 276.05659 165.7
[M-H]- 252.06009 160.4
[M+NH4]+ 271.10119 169.6
[M+K]+ 292.03053 158.3
[M+H-H2O]+ 236.06463 146.3
[M+HCOO]- 298.06557 171.4
[M+CH3COO]- 312.08122 166.9
[M+Na-2H]- 274.04204 157.4
[M]+ 253.06682 154.4
[M]- 253.06792 154.4
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.