CID 22328017

3-hydroxyoctanedioic acid

Structural Information

Molecular Formula
C8H14O5
SMILES
C(CCC(=O)O)CC(CC(=O)O)O
InChI
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)
InChIKey
ARJZZFJXSNJKGR-UHFFFAOYSA-N
Compound name
3-hydroxyoctanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

190.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 142.1
[M+Na]+ 213.073338 146.9
[M-H]- 189.076844 137.8
[M+NH4]+ 208.117943 159.2
[M+K]+ 229.047278 146.1
[M+H-H2O]+ 173.081380 137.3
[M+HCOO]- 235.082321 159.3
[M+CH3COO]- 249.097971 176.4
[M+Na-2H]- 211.058786 142.8
[M]+ 190.08357142 142.3
[M]- 190.08466858 142.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe