CID 28281815

3-[(carbamoylmethyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C5H9NO3S
SMILES
C(CSCC(=O)N)C(=O)O
InChI
InChI=1S/C5H9NO3S/c6-4(7)3-10-2-1-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
InChIKey
NPYLQGLCFWKKQV-UHFFFAOYSA-N
Compound name
3-(2-amino-2-oxoethyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

163.03032 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03760 134.1
[M+Na]+ 186.01954 140.9
[M+NH4]+ 181.06414 140.3
[M+K]+ 201.99348 136.2
[M-H]- 162.02304 131.9
[M+Na-2H]- 184.00499 134.7
[M]+ 163.02977 134.3
[M]- 163.03087 134.3
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