CID 566670

12-mercaptododecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₄O₂S

SMILES

C(CCCCCC(=O)O)CCCCCS

InChI

InChI=1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)

InChIKey

SDAWVOFJSUUKMR-UHFFFAOYSA-N

Compound name

12-sulfanyldodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 988
Patents: 232.1497 Da
Monoisotopic Mass: 4.6
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]+	233.15698	157.4
[M+Na]+	255.13892	161.6
[M-H]-	231.14242	155.3
[M+NH4]+	250.18352	175.2
[M+K]+	271.11286	158.5
[M+H-H2O]+	215.14696	151.6
[M+HCOO]-	277.14790	171.9
[M+CH3COO]-	291.16355	190.2
[M+Na-2H]-	253.12437	156.3
[M]+	232.14915	162.6
[M]-	232.15025	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe