CID 12367662

5-sulfanyl-4h-1,2,4-triazol-3-ol

Structural Information

Molecular Formula
C2H3N3OS
SMILES
C1(=O)NC(=S)NN1
InChI
InChI=1S/C2H3N3OS/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
InChIKey
ZPDYXWCBXQWHAI-UHFFFAOYSA-N
Compound name
5-sulfanylidene-1,2,4-triazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

732
Patents

116.99968 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.00696 118.8
[M+Na]+ 139.98890 129.9
[M-H]- 115.99240 115.5
[M+NH4]+ 135.03350 137.9
[M+K]+ 155.96284 125.3
[M+H-H2O]+ 99.996940 113.2
[M+HCOO]- 161.99788 133.3
[M+CH3COO]- 176.01353 156.3
[M+Na-2H]- 137.97435 121.9
[M]+ 116.99913 115.4
[M]- 117.00023 115.4
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