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
2
Annotation Hits

0
References

24
Patents

238.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 149.7
[M+Na]+ 261.073338 157.0
[M-H]- 237.076844 152.2
[M+NH4]+ 256.117943 166.7
[M+K]+ 277.047278 156.1
[M+H-H2O]+ 221.081380 143.6
[M+HCOO]- 283.082321 171.3
[M+CH3COO]- 297.097971 190.4
[M+Na-2H]- 259.058786 152.2
[M]+ 238.08357142 154.2
[M]- 238.08466858 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