CID 156289

8-mercaptooctanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

C(CCCC(=O)O)CCCS

InChI

InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)

InChIKey

FYEMIKRWWMYBFG-UHFFFAOYSA-N

Compound name

8-sulfanyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1513
Patents: 176.0871 Da
Monoisotopic Mass: 0.9
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]+	177.09438	139.8
[M+Na]+	199.07632	145.7
[M-H]-	175.07982	138.4
[M+NH4]+	194.12092	159.8
[M+K]+	215.05026	143.6
[M+H-H2O]+	159.08436	134.7
[M+HCOO]-	221.08530	155.6
[M+CH3COO]-	235.10095	178.3
[M+Na-2H]-	197.06177	140.6
[M]+	176.08655	143.5
[M]-	176.08765	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe