CID 802040

63224-33-9

Structural Information

Molecular Formula
C9H9N3OS
SMILES
CN1C(=NNC1=S)C2=CC=CC=C2O
InChI
InChI=1S/C9H9N3OS/c1-12-8(10-11-9(12)14)6-4-2-3-5-7(6)13/h2-5,13H,1H3,(H,11,14)
InChIKey
KHBFENUKVIPGPG-UHFFFAOYSA-N
Compound name
3-(2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

207.04663 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.05391 142.5
[M+Na]+ 230.03585 154.2
[M-H]- 206.03935 144.1
[M+NH4]+ 225.08045 159.1
[M+K]+ 246.00979 148.4
[M+H-H2O]+ 190.04389 135.7
[M+HCOO]- 252.04483 157.8
[M+CH3COO]- 266.06048 155.1
[M+Na-2H]- 228.02130 144.0
[M]+ 207.04608 142.8
[M]- 207.04718 142.8
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