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]+ 295.154006 168.4
[M+Na]+ 317.135948 173.9
[M-H]- 293.139454 170.1
[M+NH4]+ 312.180553 183.1
[M+K]+ 333.109888 172.1
[M+H-H2O]+ 277.143990 161.5
[M+HCOO]- 339.144931 188.6
[M+CH3COO]- 353.160581 202.3
[M+Na-2H]- 315.121396 168.7
[M]+ 294.14618142 174.4
[M]- 294.14727858 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.