CID 510676

4-(2-heptoxyphenyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H22O5
SMILES
CCCCCCCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H22O5/c1-2-3-4-5-8-11-22-16-10-7-6-9-13(16)14(18)12-15(19)17(20)21/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,20,21)
InChIKey
HYAAQXUEXGSSNM-UHFFFAOYSA-N
Compound name
4-(2-heptoxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.14673 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 172.4
[M+Na]+ 329.13595 176.6
[M-H]- 305.13945 173.6
[M+NH4]+ 324.18055 186.1
[M+K]+ 345.10989 174.4
[M+H-H2O]+ 289.14399 165.2
[M+HCOO]- 351.14493 191.5
[M+CH3COO]- 365.16058 204.1
[M+Na-2H]- 327.12140 171.6
[M]+ 306.14618 176.9
[M]- 306.14728 176.9
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

No patent data available for this compound.