CID 219390

4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
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

literature stripe

Patent stripe

patents stripe