CID 13155031

3-methanesulfinylpropanoic acid

Structural Information

Molecular Formula
C4H8O3S
SMILES
CS(=O)CCC(=O)O
InChI
InChI=1S/C4H8O3S/c1-8(7)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
OLSJFOQLAOTISH-UHFFFAOYSA-N
Compound name
3-methylsulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

136.01941 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.026686 124.5
[M+Na]+ 159.008628 131.9
[M-H]- 135.012134 123.9
[M+NH4]+ 154.053233 145.9
[M+K]+ 174.982568 131.2
[M+H-H2O]+ 119.016670 120.1
[M+HCOO]- 181.017611 140.9
[M+CH3COO]- 195.033261 168.2
[M+Na-2H]- 156.994076 126.2
[M]+ 136.01886142 126.8
[M]- 136.01995858 126.8
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