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]+ 149.026686 128.6
[M+Na]+ 171.008628 135.6
[M-H]- 147.012134 127.9
[M+NH4]+ 166.053233 149.5
[M+K]+ 186.982568 134.7
[M+H-H2O]+ 131.016670 124.1
[M+HCOO]- 193.017611 144.7
[M+CH3COO]- 207.033261 171.2
[M+Na-2H]- 168.994076 129.9
[M]+ 148.01886142 131.3
[M]- 148.01995858 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