CID 510691

2,4-dioxo-4-(2-pent-4-ynoxyphenyl)butanoic acid

Structural Information

Molecular Formula
C15H14O5
SMILES
C#CCCCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H14O5/c1-2-3-6-9-20-14-8-5-4-7-11(14)12(16)10-13(17)15(18)19/h1,4-5,7-8H,3,6,9-10H2,(H,18,19)
InChIKey
MEMHRUZMBPQMSN-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(2-pent-4-ynoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 163.0
[M+Na]+ 297.07336 170.9
[M-H]- 273.07686 163.4
[M+NH4]+ 292.11796 176.2
[M+K]+ 313.04730 167.2
[M+H-H2O]+ 257.08140 150.5
[M+HCOO]- 319.08234 177.4
[M+CH3COO]- 333.09799 203.1
[M+Na-2H]- 295.05881 162.5
[M]+ 274.08359 160.3
[M]- 274.08469 160.3
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.