CID 58675995

14-mercaptotetradecanoic acid

Structural Information

Molecular Formula

C₁₄H₂₈O₂S

SMILES

C(CCCCCCC(=O)O)CCCCCCS

InChI

InChI=1S/C14H28O2S/c15-14(16)12-10-8-6-4-2-1-3-5-7-9-11-13-17/h17H,1-13H2,(H,15,16)

InChIKey

VPORVJHUQAFEIX-UHFFFAOYSA-N

Compound name

14-sulfanyltetradecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 36
Patents: 260.181 Da
Monoisotopic Mass: 4.7
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]+	261.18828	166.2
[M+Na]+	283.17022	169.5
[M-H]-	259.17372	163.6
[M+NH4]+	278.21482	182.8
[M+K]+	299.14416	165.9
[M+H-H2O]+	243.17826	159.9
[M+HCOO]-	305.17920	180.0
[M+CH3COO]-	319.19485	196.2
[M+Na-2H]-	281.15567	164.0
[M]+	260.18045	172.1
[M]-	260.18155	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe