CID 5459348

(2e)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}acrylonitrile

Structural Information

Molecular Formula
C17H15IN2O2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC=CC(=C2)/C=C/C#N)I)C
InChI
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
InChIKey
XMFUXIRAVPMVRS-FNORWQNLSA-N
Compound name
(E)-3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

406.01782 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02510 179.3
[M+Na]+ 429.00704 183.9
[M-H]- 405.01054 176.1
[M+NH4]+ 424.05164 187.2
[M+K]+ 444.98098 182.5
[M+H-H2O]+ 389.01508 161.9
[M+HCOO]- 451.01602 192.1
[M+CH3COO]- 465.03167 219.1
[M+Na-2H]- 426.99249 170.0
[M]+ 406.01727 173.5
[M]- 406.01837 173.5
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