CID 3034318

21434-14-0

Structural Information

Molecular Formula
C8H7N3S
SMILES
C1=CC=C(C=C1)N2C=NC(=S)N2
InChI
InChI=1S/C8H7N3S/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
OJTPBFMSYXRIJE-UHFFFAOYSA-N
Compound name
2-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

177.03607 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04335 133.8
[M+Na]+ 200.02529 144.9
[M-H]- 176.02879 136.3
[M+NH4]+ 195.06989 152.0
[M+K]+ 215.99923 139.9
[M+H-H2O]+ 160.03333 126.6
[M+HCOO]- 222.03427 150.9
[M+CH3COO]- 236.04992 147.1
[M+Na-2H]- 198.01074 137.6
[M]+ 177.03552 133.4
[M]- 177.03662 133.4
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