CID 4606885

3-(3-methoxybenzoyl)adipic acid

Structural Information

Molecular Formula
C14H16O6
SMILES
COC1=CC=CC(=C1)C(=O)C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/C14H16O6/c1-20-11-4-2-3-9(7-11)14(19)10(8-13(17)18)5-6-12(15)16/h2-4,7,10H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKey
XEBLDFMSMGYJNV-UHFFFAOYSA-N
Compound name
3-(3-methoxybenzoyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

280.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10198 162.1
[M+Na]+ 303.08392 170.1
[M+NH4]+ 298.12852 165.9
[M+K]+ 319.05786 168.1
[M-H]- 279.08742 159.5
[M+Na-2H]- 301.06937 163.6
[M]+ 280.09415 161.9
[M]- 280.09525 161.9
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

patents stripe