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

22910
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 174.8
[M+Na]+ 328.09039 181.3
[M-H]- 304.09389 176.5
[M+NH4]+ 323.13499 186.2
[M+K]+ 344.06433 175.8
[M+H-H2O]+ 288.09843 165.7
[M+HCOO]- 350.09937 192.5
[M+CH3COO]- 364.11502 210.2
[M+Na-2H]- 326.07584 175.0
[M]+ 305.10062 168.9
[M]- 305.10172 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.