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 144.1
[M+Na]+ 236.03518 152.8
[M+NH4]+ 231.07978 150.9
[M+K]+ 252.00912 147.6
[M-H]- 212.03868 144.5
[M+Na-2H]- 234.02063 148.0
[M]+ 213.04541 145.5
[M]- 213.04651 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe