CID 86962

2-oxoheptanedioic acid

Structural Information

Molecular Formula
C7H10O5
SMILES
C(CCC(=O)O)CC(=O)C(=O)O
InChI
InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
InChIKey
HABHUTWTLGRDDU-UHFFFAOYSA-N
Compound name
2-oxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

484
Patents

174.05283 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06011 135.0
[M+Na]+ 197.04205 141.0
[M-H]- 173.04555 132.4
[M+NH4]+ 192.08665 153.4
[M+K]+ 213.01599 140.7
[M+H-H2O]+ 157.05009 130.4
[M+HCOO]- 219.05103 154.3
[M+CH3COO]- 233.06668 175.0
[M+Na-2H]- 195.02750 136.9
[M]+ 174.05228 136.1
[M]- 174.05338 136.1
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