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

52
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 126.7
[M+Na]+ 159.00863 135.3
[M+NH4]+ 154.05323 133.8
[M+K]+ 174.98257 130.1
[M-H]- 135.01213 124.6
[M+Na-2H]- 156.99408 128.3
[M]+ 136.01886 127.4
[M]- 136.01996 127.4
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