CID 80634

4,7-dioxo-7-phenylheptanoic acid

Structural Information

Molecular Formula
C13H14O4
SMILES
C1=CC=C(C=C1)C(=O)CCC(=O)CCC(=O)O
InChI
InChI=1S/C13H14O4/c14-11(7-9-13(16)17)6-8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKey
DCNLNHPQCXZOHD-UHFFFAOYSA-N
Compound name
4,7-dioxo-7-phenylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

33
Patents

234.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 152.1
[M+Na]+ 257.078418 157.2
[M-H]- 233.081924 153.7
[M+NH4]+ 252.123023 168.5
[M+K]+ 273.052358 155.2
[M+H-H2O]+ 217.086460 145.7
[M+HCOO]- 279.087401 172.3
[M+CH3COO]- 293.103051 188.9
[M+Na-2H]- 255.063866 154.0
[M]+ 234.08865142 153.3
[M]- 234.08974858 153.3
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