CID 146816

Cysteine octyl ester

Structural Information

Molecular Formula

C₁₁H₂₃NO₂S

SMILES

CCCCCCCCOC(=O)[C@H](CS)N

InChI

InChI=1S/C11H23NO2S/c1-2-3-4-5-6-7-8-14-11(13)10(12)9-15/h10,15H,2-9,12H2,1H3/t10-/m0/s1

InChIKey

PZPIGHAWKQWPMA-JTQLQIEISA-N

Compound name

octyl (2R)-2-amino-3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 233.14494 Da
Monoisotopic Mass: 2.9
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]+	234.152216	157.8
[M+Na]+	256.134158	161.6
[M-H]-	232.137664	156.6
[M+NH4]+	251.178763	175.5
[M+K]+	272.108098	159.7
[M+H-H2O]+	216.142200	151.3
[M+HCOO]-	278.143141	173.3
[M+CH3COO]-	292.158791	194.2
[M+Na-2H]-	254.119606	155.7
[M]+	233.14439142	161.9
[M]-	233.14548858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe