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]+ 329.101976 172.8
[M+Na]+ 351.083918 178.3
[M-H]- 327.087424 177.9
[M+NH4]+ 346.128523 185.1
[M+K]+ 367.057858 176.3
[M+H-H2O]+ 311.091960 164.5
[M+HCOO]- 373.092901 193.0
[M+CH3COO]- 387.108551 206.6
[M+Na-2H]- 349.069366 173.5
[M]+ 328.09415142 176.8
[M]- 328.09524858 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

patents stripe