CID 11971031

87848-96-2

Structural Information

Molecular Formula

C₁₅H₁₄BrNO₂

SMILES

CC1=CC=C(C=C1)C2(OCCO2)C3=NC(=CC=C3)Br

InChI

InChI=1S/C15H14BrNO2/c1-11-5-7-12(8-6-11)15(18-9-10-19-15)13-3-2-4-14(16)17-13/h2-8H,9-10H2,1H3

InChIKey

WVNVMLQIFKCIQC-UHFFFAOYSA-N

Compound name

2-bromo-6-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 319.02078 Da
Monoisotopic Mass: 3.2
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]+	320.028056	165.8
[M+Na]+	342.009998	176.9
[M-H]-	318.013504	177.9
[M+NH4]+	337.054603	183.5
[M+K]+	357.983938	168.4
[M+H-H2O]+	302.018040	165.2
[M+HCOO]-	364.018981	184.2
[M+CH3COO]-	378.034631	180.1
[M+Na-2H]-	339.995446	172.5
[M]+	319.02023142	185.1
[M]-	319.02132858	185.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe