CID 318731

5,7-dioxooctanoic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)CC(=O)CCCC(=O)O
InChI
InChI=1S/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h2-5H2,1H3,(H,11,12)
InChIKey
JOQHEPMHRUHJFD-UHFFFAOYSA-N
Compound name
5,7-dioxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

162
Patents

172.07356 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 136.2
[M+Na]+ 195.062778 142.4
[M-H]- 171.066284 135.0
[M+NH4]+ 190.107383 155.6
[M+K]+ 211.036718 142.2
[M+H-H2O]+ 155.070820 131.6
[M+HCOO]- 217.071761 156.5
[M+CH3COO]- 231.087411 178.4
[M+Na-2H]- 193.048226 138.1
[M]+ 172.07301142 138.2
[M]- 172.07410858 138.2
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