CID 381110

Nsc667274

Structural Information

Molecular Formula

C₁₃H₂₆O₂S

SMILES

CCCCCSCCCCCCCC(=O)O

InChI

InChI=1S/C13H26O2S/c1-2-3-8-11-16-12-9-6-4-5-7-10-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey

YFLKPKOWKBEZFM-UHFFFAOYSA-N

Compound name

8-pentylsulfanyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 246.16534 Da
Monoisotopic Mass: 3.0
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]+	247.17262	161.8
[M+Na]+	269.15456	165.5
[M-H]-	245.15806	159.5
[M+NH4]+	264.19916	179.0
[M+K]+	285.12850	162.2
[M+H-H2O]+	229.16260	155.8
[M+HCOO]-	291.16354	176.0
[M+CH3COO]-	305.17919	193.2
[M+Na-2H]-	267.14001	160.2
[M]+	246.16479	167.4
[M]-	246.16589	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe