CID 3016713

7-mercaptoheptanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

C(CCCS)CCC(=O)O

InChI

InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)

InChIKey

AZJTUYPIWZAMTM-UHFFFAOYSA-N

Compound name

7-sulfanylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 163
Patents: 162.07146 Da
Monoisotopic Mass: 0.5
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]+	163.07874	135.4
[M+Na]+	185.06068	141.6
[M-H]-	161.06418	134.2
[M+NH4]+	180.10528	155.9
[M+K]+	201.03462	139.9
[M+H-H2O]+	145.06872	130.5
[M+HCOO]-	207.06966	151.4
[M+CH3COO]-	221.08531	175.3
[M+Na-2H]-	183.04613	136.7
[M]+	162.07091	138.7
[M]-	162.07201	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe