CID 3021560

Brn 4752047

Structural Information

Molecular Formula

C₁₄H₁₃BrN₂O

SMILES

COC1=C(C2=C(CCC(=C2)N3C=CN=C3)C=C1)Br

InChI

InChI=1S/C14H13BrN2O/c1-18-13-5-3-10-2-4-11(8-12(10)14(13)15)17-7-6-16-9-17/h3,5-9H,2,4H2,1H3

InChIKey

SPYGPVJHZUPOAQ-UHFFFAOYSA-N

Compound name

1-(8-bromo-7-methoxy-3,4-dihydronaphthalen-2-yl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 304.02112 Da
Monoisotopic Mass: 3.1
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]+	305.02840	162.3
[M+Na]+	327.01034	174.7
[M-H]-	303.01384	170.1
[M+NH4]+	322.05494	181.4
[M+K]+	342.98428	163.1
[M+H-H2O]+	287.01838	160.9
[M+HCOO]-	349.01932	181.2
[M+CH3COO]-	363.03497	176.4
[M+Na-2H]-	324.99579	168.2
[M]+	304.02057	181.7
[M]-	304.02167	181.7

Literature stripe

literature stripe

Patent stripe

patents stripe