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

71
Patents

136.01941 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.02669 124.5
[M+Na]+ 159.00863 131.9
[M-H]- 135.01213 123.9
[M+NH4]+ 154.05323 145.9
[M+K]+ 174.98257 131.2
[M+H-H2O]+ 119.01667 120.1
[M+HCOO]- 181.01761 140.9
[M+CH3COO]- 195.03326 168.2
[M+Na-2H]- 156.99408 126.2
[M]+ 136.01886 126.8
[M]- 136.01996 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