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: 20
Patents: 227.06161 Da
Monoisotopic Mass: -2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.068886	149.2
[M+Na]+	250.050828	154.2
[M-H]-	226.054334	150.5
[M+NH4]+	245.095433	165.8
[M+K]+	266.024768	151.4
[M+H-H2O]+	210.058870	142.7
[M+HCOO]-	272.059811	164.7
[M+CH3COO]-	286.075461	186.9
[M+Na-2H]-	248.036276	149.1
[M]+	227.06106142	148.9
[M]-	227.06215858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe