CID 510729

Benzenebutanoic acid, 3-[(3-methoxyphenyl)methoxy]-a,g-dioxo-

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1=CC=CC(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H16O6/c1-23-14-6-2-4-12(8-14)11-24-15-7-3-5-13(9-15)16(19)10-17(20)18(21)22/h2-9H,10-11H2,1H3,(H,21,22)
InChIKey
GPBGNJBMEWSZEN-UHFFFAOYSA-N
Compound name
4-[3-[(3-methoxyphenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 172.8
[M+Na]+ 351.08392 178.3
[M-H]- 327.08742 177.9
[M+NH4]+ 346.12852 185.1
[M+K]+ 367.05786 176.3
[M+H-H2O]+ 311.09196 164.5
[M+HCOO]- 373.09290 193.0
[M+CH3COO]- 387.10855 206.6
[M+Na-2H]- 349.06937 173.5
[M]+ 328.09415 176.8
[M]- 328.09525 176.8
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.