CID 16788783

2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C5H6N2O2S2
SMILES
CC(C(=O)O)SC1=NN=CS1
InChI
InChI=1S/C5H6N2O2S2/c1-3(4(8)9)11-5-7-6-2-10-5/h2-3H,1H3,(H,8,9)
InChIKey
SFHYUQDITCVKIT-UHFFFAOYSA-N
Compound name
2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.98708 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99436 135.7
[M+Na]+ 212.97630 144.6
[M-H]- 188.97980 135.9
[M+NH4]+ 208.02090 154.4
[M+K]+ 228.95024 142.0
[M+H-H2O]+ 172.98434 129.9
[M+HCOO]- 234.98528 146.0
[M+CH3COO]- 249.00093 175.8
[M+Na-2H]- 210.96175 135.1
[M]+ 189.98653 138.2
[M]- 189.98763 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe