CID 458121

7,8-dioxononanoic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(=O)C(=O)CCCCCC(=O)O
InChI
InChI=1S/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)
InChIKey
LUCODFUPVSYZRC-UHFFFAOYSA-N
Compound name
7,8-dioxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.0892 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 140.9
[M+Na]+ 209.07842 146.6
[M-H]- 185.08192 139.5
[M+NH4]+ 204.12302 159.7
[M+K]+ 225.05236 146.2
[M+H-H2O]+ 169.08646 136.1
[M+HCOO]- 231.08740 160.9
[M+CH3COO]- 245.10305 181.4
[M+Na-2H]- 207.06387 142.3
[M]+ 186.08865 143.2
[M]- 186.08975 143.2
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

No patent data available for this compound.