CID 135704458

4-(4-amino-5-sulfanyl-4h-1,2,4-triazol-3-yl)phenol

Structural Information

Molecular Formula
C8H8N4OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2N)O
InChI
InChI=1S/C8H8N4OS/c9-12-7(10-11-8(12)14)5-1-3-6(13)4-2-5/h1-4,13H,9H2,(H,11,14)
InChIKey
UIOJHWGJJIFRAT-UHFFFAOYSA-N
Compound name
4-amino-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

208.04189 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.049166 142.1
[M+Na]+ 231.031108 153.3
[M-H]- 207.034614 143.3
[M+NH4]+ 226.075713 158.0
[M+K]+ 247.005048 147.1
[M+H-H2O]+ 191.039150 135.1
[M+HCOO]- 253.040091 158.1
[M+CH3COO]- 267.055741 154.3
[M+Na-2H]- 229.016556 143.8
[M]+ 208.04134142 140.3
[M]- 208.04243858 140.3
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