CID 6320552

Chembl360957

Structural Information

Molecular Formula
C21H24N2O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)N3C=CC=C3)C
InChI
InChI=1S/C21H24N2O/c1-5-18-16(4)22-21(24)20(23-8-6-7-9-23)19(18)13-17-11-14(2)10-15(3)12-17/h6-12H,5,13H2,1-4H3,(H,22,24)
InChIKey
PURFEOGTUNSLNC-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-pyrrol-1-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

320.18887 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19615 178.7
[M+Na]+ 343.17809 188.9
[M-H]- 319.18159 185.7
[M+NH4]+ 338.22269 192.3
[M+K]+ 359.15203 181.6
[M+H-H2O]+ 303.18613 169.5
[M+HCOO]- 365.18707 199.1
[M+CH3COO]- 379.20272 209.8
[M+Na-2H]- 341.16354 177.8
[M]+ 320.18832 180.7
[M]- 320.18942 180.7
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.