CID 101712556

S-phenyl-l-cysteine sulfoxide

Structural Information

Molecular Formula
C9H11NO3S
SMILES
C1=CC=C(C=C1)S(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO3S/c10-8(9(11)12)6-14(13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-,14?/m0/s1
InChIKey
YIYUCMJLQCHZLS-BVVIDWAXSA-N
Compound name
(2R)-2-amino-3-(benzenesulfinyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

213.04596 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05324 144.7
[M+Na]+ 236.03518 150.2
[M-H]- 212.03868 146.3
[M+NH4]+ 231.07978 162.0
[M+K]+ 252.00912 147.6
[M+H-H2O]+ 196.04322 138.5
[M+HCOO]- 258.04416 160.6
[M+CH3COO]- 272.05981 183.9
[M+Na-2H]- 234.02063 145.1
[M]+ 213.04541 144.0
[M]- 213.04651 144.0
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.