CID 356424

2-[(carbamoylmethyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C4H7NO3S
SMILES
C(C(=O)N)SCC(=O)O
InChI
InChI=1S/C4H7NO3S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
InChIKey
VUPWPHSXGCYTPV-UHFFFAOYSA-N
Compound name
2-(2-amino-2-oxoethyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

149.01466 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.02194 128.7
[M+Na]+ 172.00388 135.1
[M-H]- 148.00738 127.3
[M+NH4]+ 167.04848 148.8
[M+K]+ 187.97782 133.8
[M+H-H2O]+ 132.01192 123.6
[M+HCOO]- 194.01286 145.4
[M+CH3COO]- 208.02851 172.4
[M+Na-2H]- 169.98933 129.7
[M]+ 149.01411 129.1
[M]- 149.01521 129.1
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