CID 454452

Bdbm1329

Structural Information

Molecular Formula
C17H17ClN2O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=CC3=C(O2)C(=CC=C3)Cl)C
InChI
InChI=1S/C17H17ClN2O2/c1-3-11-8-15(17(21)20-10(11)2)19-9-13-7-12-5-4-6-14(18)16(12)22-13/h4-8,19H,3,9H2,1-2H3,(H,20,21)
InChIKey
CZULZQIBFSWWAO-UHFFFAOYSA-N
Compound name
3-[(7-chloro-1-benzofuran-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.09787 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10515 173.4
[M+Na]+ 339.08709 185.4
[M-H]- 315.09059 180.2
[M+NH4]+ 334.13169 188.9
[M+K]+ 355.06103 178.8
[M+H-H2O]+ 299.09513 166.3
[M+HCOO]- 361.09607 191.8
[M+CH3COO]- 375.11172 185.8
[M+Na-2H]- 337.07254 177.5
[M]+ 316.09732 179.5
[M]- 316.09842 179.5
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.