CID 474259

4-oxo-4-(thiiran-2-ylmethylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C7H10O3S2
SMILES
C1C(S1)CSC(=O)CCC(=O)O
InChI
InChI=1S/C7H10O3S2/c8-6(9)1-2-7(10)12-4-5-3-11-5/h5H,1-4H2,(H,8,9)
InChIKey
JITJQIVCOBZSIK-UHFFFAOYSA-N
Compound name
4-oxo-4-(thiiran-2-ylmethylsulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.00714 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01442 135.5
[M+Na]+ 228.99636 142.7
[M-H]- 204.99986 138.0
[M+NH4]+ 224.04096 149.2
[M+K]+ 244.97030 138.6
[M+H-H2O]+ 189.00440 129.2
[M+HCOO]- 251.00534 145.9
[M+CH3COO]- 265.02099 183.3
[M+Na-2H]- 226.98181 135.2
[M]+ 206.00659 140.6
[M]- 206.00769 140.6
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

No patent data available for this compound.