CID 11788376

Sodium 2-[(2-oxopropyl)sulfanyl]acetate

Structural Information

Molecular Formula
C5H8O3S
SMILES
CC(=O)CSCC(=O)O
InChI
InChI=1S/C5H8O3S/c1-4(6)2-9-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
QHNOJBXNPFOXSV-UHFFFAOYSA-N
Compound name
2-(2-oxopropylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

148.01941 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.02669 128.6
[M+Na]+ 171.00863 135.6
[M-H]- 147.01213 127.9
[M+NH4]+ 166.05323 149.5
[M+K]+ 186.98257 134.7
[M+H-H2O]+ 131.01667 124.1
[M+HCOO]- 193.01761 144.7
[M+CH3COO]- 207.03326 171.2
[M+Na-2H]- 168.99408 129.9
[M]+ 148.01886 131.3
[M]- 148.01996 131.3
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