CID 129713215

Dithioloctanoic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₂S₂

SMILES

C1=CSSC1CCCCCCCC(=O)O

InChI

InChI=1S/C11H18O2S2/c12-11(13)7-5-3-1-2-4-6-10-8-9-14-15-10/h8-10H,1-7H2,(H,12,13)

InChIKey

NQDZURVPVBKEPB-UHFFFAOYSA-N

Compound name

8-(3H-dithiol-3-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 246.07483 Da
Monoisotopic Mass: 3.1
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]+	247.082106	156.5
[M+Na]+	269.064048	161.8
[M-H]-	245.067554	157.7
[M+NH4]+	264.108653	175.4
[M+K]+	285.037988	157.6
[M+H-H2O]+	229.072090	150.8
[M+HCOO]-	291.073031	166.8
[M+CH3COO]-	305.088681	187.7
[M+Na-2H]-	267.049496	153.4
[M]+	246.07428142	159.3
[M]-	246.07537858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe