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 161.4
[M+Na]+ 303.08392 166.0
[M-H]- 279.08742 161.7
[M+NH4]+ 298.12852 175.2
[M+K]+ 319.05786 164.8
[M+H-H2O]+ 263.09196 154.9
[M+HCOO]- 325.09290 179.1
[M+CH3COO]- 339.10855 196.0
[M+Na-2H]- 301.06937 160.5
[M]+ 280.09415 163.7
[M]- 280.09525 163.7
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