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 168.4
[M+Na]+ 317.13595 173.9
[M-H]- 293.13945 170.1
[M+NH4]+ 312.18055 183.1
[M+K]+ 333.10989 172.1
[M+H-H2O]+ 277.14399 161.5
[M+HCOO]- 339.14493 188.6
[M+CH3COO]- 353.16058 202.3
[M+Na-2H]- 315.12140 168.7
[M]+ 294.14618 174.4
[M]- 294.14728 174.4
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.