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
1
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]+ 235.09648 152.1
[M+Na]+ 257.07842 157.2
[M-H]- 233.08192 153.7
[M+NH4]+ 252.12302 168.5
[M+K]+ 273.05236 155.2
[M+H-H2O]+ 217.08646 145.7
[M+HCOO]- 279.08740 172.3
[M+CH3COO]- 293.10305 188.9
[M+Na-2H]- 255.06387 154.0
[M]+ 234.08865 153.3
[M]- 234.08975 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.