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

12
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 133.2
[M+Na]+ 186.01954 139.1
[M-H]- 162.02304 131.5
[M+NH4]+ 181.06414 152.6
[M+K]+ 201.99348 137.6
[M+H-H2O]+ 146.02758 127.9
[M+HCOO]- 208.02852 149.5
[M+CH3COO]- 222.04417 175.4
[M+Na-2H]- 184.00499 133.6
[M]+ 163.02977 133.9
[M]- 163.03087 133.9
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