CID 698268

3414-94-6

Structural Information

Molecular Formula
C8H7N3S
SMILES
C1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKey
JRLMMJNORORYPO-UHFFFAOYSA-N
Compound name
5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

872
Patents

177.03607 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04335 134.2
[M+Na]+ 200.02529 144.9
[M-H]- 176.02879 135.3
[M+NH4]+ 195.06989 151.6
[M+K]+ 215.99923 138.9
[M+H-H2O]+ 160.03333 127.2
[M+HCOO]- 222.03427 149.8
[M+CH3COO]- 236.04992 146.8
[M+Na-2H]- 198.01074 137.6
[M]+ 177.03552 132.0
[M]- 177.03662 132.0
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