CID 4603229

Chembl197812

Structural Information

Molecular Formula
C24H20BrN3O3
SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=CC=C(C=C4)Br
InChI
InChI=1S/C24H20BrN3O3/c1-14-3-7-18(8-4-14)27-23(30)21-11-20-16(13-29)12-26-15(2)22(20)31-24(21)28-19-9-5-17(25)6-10-19/h3-12,29H,13H2,1-2H3,(H,27,30)
InChIKey
CZDJDYOHMVKZBX-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

477.0688 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.07608 208.9
[M+Na]+ 500.05802 218.7
[M-H]- 476.06152 220.9
[M+NH4]+ 495.10262 218.1
[M+K]+ 516.03196 206.8
[M+H-H2O]+ 460.06606 203.5
[M+HCOO]- 522.06700 227.2
[M+CH3COO]- 536.08265 219.2
[M+Na-2H]- 498.04347 213.2
[M]+ 477.06825 229.3
[M]- 477.06935 229.3
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.