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
1
Annotation Hits

0
References

11
Patents

246.07483 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08211 156.5
[M+Na]+ 269.06405 161.8
[M-H]- 245.06755 157.7
[M+NH4]+ 264.10865 175.4
[M+K]+ 285.03799 157.6
[M+H-H2O]+ 229.07209 150.8
[M+HCOO]- 291.07303 166.8
[M+CH3COO]- 305.08868 187.7
[M+Na-2H]- 267.04950 153.4
[M]+ 246.07428 159.3
[M]- 246.07538 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.