CID 16728069

Chembl388865

Structural Information

Molecular Formula
C18H20INO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)/C=C/I)C
InChI
InChI=1S/C18H20INO2/c1-5-15-13(4)20-18(21)16(6-7-19)17(15)22-14-9-11(2)8-12(3)10-14/h6-10H,5H2,1-4H3,(H,20,21)/b7-6+
InChIKey
AVCZDWRHIKXDGV-VOTSOKGWSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-2-iodoethenyl]-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0539 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06118 178.4
[M+Na]+ 432.04312 181.3
[M-H]- 408.04662 176.0
[M+NH4]+ 427.08772 187.8
[M+K]+ 448.01706 181.3
[M+H-H2O]+ 392.05116 166.9
[M+HCOO]- 454.05210 193.9
[M+CH3COO]- 468.06775 213.0
[M+Na-2H]- 430.02857 167.5
[M]+ 409.05335 178.5
[M]- 409.05445 178.5
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

No patent data available for this compound.