CID 514900

102830-67-1

Structural Information

Molecular Formula

C₁₄H₁₁BrClNO

SMILES

C1CC2=C(N=CC(=C2)Br)OC1C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H11BrClNO/c15-11-7-10-3-6-13(18-14(10)17-8-11)9-1-4-12(16)5-2-9/h1-2,4-5,7-8,13H,3,6H2

InChIKey

XSGYDKJCYGLHOL-UHFFFAOYSA-N

Compound name

6-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 322.97125 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.97853	163.5
[M+Na]+	345.96047	175.9
[M-H]-	321.96397	172.5
[M+NH4]+	341.00507	181.0
[M+K]+	361.93441	163.8
[M+H-H2O]+	305.96851	162.7
[M+HCOO]-	367.96945	176.1
[M+CH3COO]-	381.98510	177.2
[M+Na-2H]-	343.94592	171.3
[M]+	322.97070	182.9
[M]-	322.97180	182.9

Literature stripe

literature stripe

Patent stripe

patents stripe