CID 44178077

939825-12-4

Structural Information

Molecular Formula

C₁₅H₁₇BrN₂O₂

SMILES

C1COC(O1)(CCC2=CC=C(C=C2)Br)CN3C=CN=C3

InChI

InChI=1S/C15H17BrN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

InChIKey

AKRPSFVFWQTUDK-UHFFFAOYSA-N

Compound name

1-[[2-[2-(4-bromophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 336.04733 Da
Monoisotopic Mass: 2.4
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]+	337.054606	169.9
[M+Na]+	359.036548	180.2
[M-H]-	335.040054	180.5
[M+NH4]+	354.081153	187.2
[M+K]+	375.010488	171.9
[M+H-H2O]+	319.044590	169.2
[M+HCOO]-	381.045531	188.0
[M+CH3COO]-	395.061181	183.5
[M+Na-2H]-	357.021996	174.6
[M]+	336.04678142	190.1
[M]-	336.04787858	190.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe