CID 16074324

Chembl196154

Structural Information

Molecular Formula
C14H13NO5
SMILES
C1=CC=C(C(=C1)/C(=C/C(=O)C(=O)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/h1-2,5-6,9,16H,3-4,8H2,(H,18,19)/b11-9-
InChIKey
NNCLCHCMJXOSOG-LUAWRHEFSA-N
Compound name
(Z)-4-[2-(3-cyanopropoxy)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

275.07938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 164.5
[M+Na]+ 298.06860 171.8
[M-H]- 274.07210 164.8
[M+NH4]+ 293.11320 177.2
[M+K]+ 314.04254 168.6
[M+H-H2O]+ 258.07664 151.6
[M+HCOO]- 320.07758 179.9
[M+CH3COO]- 334.09323 204.4
[M+Na-2H]- 296.05405 164.5
[M]+ 275.07883 160.5
[M]- 275.07993 160.5
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.