CID 510703

4-[5-amino-2-(3-cyanopropoxy)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C14H14N2O5
SMILES
C1=CC(=C(C=C1N)C(=O)CC(=O)C(=O)O)OCCCC#N
InChI
InChI=1S/C14H14N2O5/c15-5-1-2-6-21-13-4-3-9(16)7-10(13)11(17)8-12(18)14(19)20/h3-4,7H,1-2,6,8,16H2,(H,19,20)
InChIKey
GHXWHBOLSDLBSP-UHFFFAOYSA-N
Compound name
4-[5-amino-2-(3-cyanopropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.09027 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09755 167.7
[M+Na]+ 313.07949 174.9
[M-H]- 289.08299 168.9
[M+NH4]+ 308.12409 180.0
[M+K]+ 329.05343 172.8
[M+H-H2O]+ 273.08753 154.3
[M+HCOO]- 335.08847 184.6
[M+CH3COO]- 349.10412 212.5
[M+Na-2H]- 311.06494 166.8
[M]+ 290.08972 164.1
[M]- 290.09082 164.1
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.