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]+ 307.154006 172.4
[M+Na]+ 329.135948 176.6
[M-H]- 305.139454 173.6
[M+NH4]+ 324.180553 186.1
[M+K]+ 345.109888 174.4
[M+H-H2O]+ 289.143990 165.2
[M+HCOO]- 351.144931 191.5
[M+CH3COO]- 365.160581 204.1
[M+Na-2H]- 327.121396 171.6
[M]+ 306.14618142 176.9
[M]- 306.14727858 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.