CID 44147925

Einecs 283-789-6

Structural Information

Molecular Formula
C9H14N2O5S
SMILES
CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OC=C
InChI
InChI=1S/C9H14N2O5S/c1-3-16-9(15)11-7(8(13)14)4-17-5-10-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,12)(H,11,15)(H,13,14)/t7-/m0/s1
InChIKey
WVPVRAHPOHEJQZ-ZETCQYMHSA-N
Compound name
(2R)-3-(acetamidomethylsulfanyl)-2-(ethenoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.06235 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.069626 158.5
[M+Na]+ 285.051568 161.6
[M-H]- 261.055074 156.6
[M+NH4]+ 280.096173 173.4
[M+K]+ 301.025508 160.3
[M+H-H2O]+ 245.059610 151.7
[M+HCOO]- 307.060551 173.9
[M+CH3COO]- 321.076201 195.6
[M+Na-2H]- 283.037016 156.7
[M]+ 262.06180142 160.7
[M]- 262.06289858 160.7
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

No patent data available for this compound.