CID 266062

3-(2',5'-dimethoxybenzoyl)propionic acid

Structural Information

Molecular Formula
C12H14O5
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CCC(=O)O
InChI
InChI=1S/C12H14O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
InChIKey
HSFBDVDTGCGJBZ-UHFFFAOYSA-N
Compound name
4-(2,5-dimethoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

238.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 149.7
[M+Na]+ 261.07334 157.0
[M-H]- 237.07684 152.2
[M+NH4]+ 256.11794 166.7
[M+K]+ 277.04728 156.1
[M+H-H2O]+ 221.08138 143.6
[M+HCOO]- 283.08232 171.3
[M+CH3COO]- 297.09797 190.4
[M+Na-2H]- 259.05879 152.2
[M]+ 238.08357 154.2
[M]- 238.08467 154.2
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