CID 9951997

Chembl266751

Structural Information

Molecular Formula
C21H18ClNO4
SMILES
CN1CCC(=CC1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
InChI
InChI=1S/C21H18ClNO4/c1-23-8-6-12(7-9-23)19-15(24)10-16(25)20-17(26)11-18(27-21(19)20)13-4-2-3-5-14(13)22/h2-6,10-11,24-25H,7-9H2,1H3
InChIKey
GGZGPKVZYAMQPV-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.09244 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09972 189.8
[M+Na]+ 406.08166 200.1
[M-H]- 382.08516 197.8
[M+NH4]+ 401.12626 199.6
[M+K]+ 422.05560 194.1
[M+H-H2O]+ 366.08970 180.5
[M+HCOO]- 428.09064 200.7
[M+CH3COO]- 442.10629 199.7
[M+Na-2H]- 404.06711 191.7
[M]+ 383.09189 192.2
[M]- 383.09299 192.2
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.