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
8
Annotation Hits

544
References

23727
Patents

305.10117 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10845 167.7
[M+Na]+ 328.09039 176.4
[M+NH4]+ 323.13499 168.8
[M+K]+ 344.06433 172.4
[M-H]- 304.09389 161.1
[M+Na-2H]- 326.07584 167.2
[M]+ 305.10062 165.7
[M]- 305.10172 165.7
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