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

804
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 135.2
[M+Na]+ 200.02529 148.5
[M+NH4]+ 195.06989 143.3
[M+K]+ 215.99923 141.7
[M-H]- 176.02879 136.9
[M+Na-2H]- 198.01074 142.5
[M]+ 177.03552 137.9
[M]- 177.03662 137.9
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