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 182.2
[M+Na]+ 356.12170 188.3
[M-H]- 332.12520 184.7
[M+NH4]+ 351.16630 193.2
[M+K]+ 372.09564 183.0
[M+H-H2O]+ 316.12974 172.4
[M+HCOO]- 378.13068 200.6
[M+CH3COO]- 392.14633 217.8
[M+Na-2H]- 354.10715 181.9
[M]+ 333.13193 178.6
[M]- 333.13303 178.6
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