CID 200643

Brn 0612603

Structural Information

Molecular Formula
C9H9N3OS
SMILES
C1=CC=C(C=C1)N2C=NN(C2=S)CO
InChI
InChI=1S/C9H9N3OS/c13-7-12-9(14)11(6-10-12)8-4-2-1-3-5-8/h1-6,13H,7H2
InChIKey
SWFDWVVMDCPISH-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

207.04663 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 141.8
[M+Na]+ 230.035848 153.1
[M-H]- 206.039354 144.5
[M+NH4]+ 225.080453 158.9
[M+K]+ 246.009788 148.3
[M+H-H2O]+ 190.043890 134.4
[M+HCOO]- 252.044831 158.8
[M+CH3COO]- 266.060481 154.8
[M+Na-2H]- 228.021296 144.5
[M]+ 207.04608142 143.5
[M]- 207.04717858 143.5
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

No patent data available for this compound.