CID 454451

Bdbm1328

Structural Information

Molecular Formula
C17H16Cl2N2O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=CC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C17H16Cl2N2O2/c1-3-10-6-15(17(22)21-9(10)2)20-8-11-7-12-13(18)4-5-14(19)16(12)23-11/h4-7,20H,3,8H2,1-2H3,(H,21,22)
InChIKey
VTWDQQNZHHCVKP-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-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

1
Patents

350.05887 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06615 180.8
[M+Na]+ 373.04809 193.9
[M-H]- 349.05159 187.1
[M+NH4]+ 368.09269 195.6
[M+K]+ 389.02203 186.4
[M+H-H2O]+ 333.05613 174.4
[M+HCOO]- 395.05707 194.0
[M+CH3COO]- 409.07272 192.6
[M+Na-2H]- 371.03354 183.2
[M]+ 350.05832 188.5
[M]- 350.05942 188.5
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