CID 12816274

5-methyl-1,3,4-thiadiazol-2-ol

Structural Information

Molecular Formula
C3H4N2OS
SMILES
CC1=NNC(=O)S1
InChI
InChI=1S/C3H4N2OS/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
InChIKey
FGLWYEULLSTVMA-UHFFFAOYSA-N
Compound name
5-methyl-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

116.00443 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.01171 117.4
[M+Na]+ 138.99365 128.7
[M-H]- 114.99715 118.2
[M+NH4]+ 134.03825 139.4
[M+K]+ 154.96759 126.5
[M+H-H2O]+ 99.001690 111.9
[M+HCOO]- 161.00263 135.7
[M+CH3COO]- 175.01828 162.3
[M+Na-2H]- 136.97910 121.2
[M]+ 116.00388 118.4
[M]- 116.00498 118.4
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