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
2
Annotation Hits

0
References

4
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

patents stripe