CID 16075057

S-benzyl-l-cysteine sulfoxide

Structural Information

Molecular Formula
C10H13NO3S
SMILES
C1=CC=C(C=C1)CS(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1
InChIKey
OBQBHBOGTLPNJM-HJULIUOESA-N
Compound name
(2R)-2-amino-3-benzylsulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6
Patents

227.06161 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06889 148.4
[M+Na]+ 250.05083 156.9
[M+NH4]+ 245.09543 155.0
[M+K]+ 266.02477 151.4
[M-H]- 226.05433 148.7
[M+Na-2H]- 248.03628 152.1
[M]+ 227.06106 149.7
[M]- 227.06216 149.7
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