CID 689100

3414-96-8

Structural Information

Molecular Formula
C8H7N3OS
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)O
InChI
InChI=1S/C8H7N3OS/c12-6-3-1-5(2-4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
InChIKey
GHQAENHMNKYJGV-UHFFFAOYSA-N
Compound name
5-(4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

193.03099 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.038266 138.3
[M+Na]+ 216.020208 149.1
[M-H]- 192.023714 138.4
[M+NH4]+ 211.064813 154.5
[M+K]+ 231.994148 142.7
[M+H-H2O]+ 176.028250 131.7
[M+HCOO]- 238.029191 152.5
[M+CH3COO]- 252.044841 150.3
[M+Na-2H]- 214.005656 140.6
[M]+ 193.03044142 136.0
[M]- 193.03153858 136.0
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