CID 3011697

4-(3,5-dimethylphenoxy)-5-ethyl-3-iodo-6-methyl-1h-pyridin-2-one

Structural Information

Molecular Formula
C16H18INO2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)I)C
InChI
InChI=1S/C16H18INO2/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,18,19)
InChIKey
RGFNVBZLENOGJK-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-iodo-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

383.03824 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.04552 170.5
[M+Na]+ 406.02746 173.8
[M-H]- 382.03096 168.3
[M+NH4]+ 401.07206 180.9
[M+K]+ 422.00140 174.9
[M+H-H2O]+ 366.03550 159.2
[M+HCOO]- 428.03644 186.4
[M+CH3COO]- 442.05209 208.7
[M+Na-2H]- 404.01291 160.6
[M]+ 383.03769 170.6
[M]- 383.03879 170.6
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