CID 2402145

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

Structural Information

Molecular Formula
C16H22O5
SMILES
CCCOC1=C(C=C(C=C1)C(=O)CCC(=O)O)OCCC
InChI
InChI=1S/C16H22O5/c1-3-9-20-14-7-5-12(11-15(14)21-10-4-2)13(17)6-8-16(18)19/h5,7,11H,3-4,6,8-10H2,1-2H3,(H,18,19)
InChIKey
FHJQZEBRVXTLLJ-UHFFFAOYSA-N
Compound name
4-(3,4-dipropoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.14673 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 169.0
[M+Na]+ 317.13595 178.7
[M+NH4]+ 312.18055 173.9
[M+K]+ 333.10989 173.8
[M-H]- 293.13945 168.1
[M+Na-2H]- 315.12140 171.6
[M]+ 294.14618 169.7
[M]- 294.14728 169.7
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

No patent data available for this compound.