CID 510626

Chembl175171

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C14H13NO5/c15-7-3-4-8-20-13-6-2-1-5-10(13)11(16)9-12(17)14(18)19/h1-2,5-6H,3-4,8-9H2,(H,18,19)
InChIKey
OZSGEZVVXJEIDT-UHFFFAOYSA-N
Compound name
4-[2-(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

275.07938 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 162.6
[M+Na]+ 298.06860 170.2
[M-H]- 274.07210 164.1
[M+NH4]+ 293.11320 175.9
[M+K]+ 314.04254 167.7
[M+H-H2O]+ 258.07664 149.5
[M+HCOO]- 320.07758 179.4
[M+CH3COO]- 334.09323 207.1
[M+Na-2H]- 296.05405 163.2
[M]+ 275.07883 160.4
[M]- 275.07993 160.4
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.