CID 11484393

3-o-ethylentacapone

Structural Information

Molecular Formula
C16H19N3O5
SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OCC)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+
InChIKey
FGJZUPPLPIHQSE-KPKJPENVSA-N
Compound name
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

333.13248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13976 175.1
[M+Na]+ 356.12170 183.9
[M+NH4]+ 351.16630 176.2
[M+K]+ 372.09564 179.3
[M-H]- 332.12520 168.9
[M+Na-2H]- 354.10715 174.7
[M]+ 333.13193 173.3
[M]- 333.13303 173.3
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

patents stripe