CID 5281081

Entacapone

Structural Information

Molecular Formula
C14H15N3O5
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

549
References

23183
Patents

305.10117 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.108446 174.8
[M+Na]+ 328.090388 181.3
[M-H]- 304.093894 176.5
[M+NH4]+ 323.134993 186.2
[M+K]+ 344.064328 175.8
[M+H-H2O]+ 288.098430 165.7
[M+HCOO]- 350.099371 192.5
[M+CH3COO]- 364.115021 210.2
[M+Na-2H]- 326.075836 175.0
[M]+ 305.10062142 168.9
[M]- 305.10171858 168.9
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

patents stripe