CID 12101984

2-benzyloxy-4-bromobenzonitrile

Structural Information

Molecular Formula

C₁₄H₁₀BrNO

SMILES

C1=CC=C(C=C1)COC2=C(C=CC(=C2)Br)C#N

InChI

InChI=1S/C14H10BrNO/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8H,10H2

InChIKey

OVZJRWOAAABUBJ-UHFFFAOYSA-N

Compound name

4-bromo-2-phenylmethoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 286.99457 Da
Monoisotopic Mass: 3.8
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]+	288.00185	155.8
[M+Na]+	309.98379	169.4
[M-H]-	285.98729	162.4
[M+NH4]+	305.02839	173.1
[M+K]+	325.95773	156.1
[M+H-H2O]+	269.99183	148.3
[M+HCOO]-	331.99277	176.4
[M+CH3COO]-	346.00842	207.3
[M+Na-2H]-	307.96924	162.4
[M]+	286.99402	168.6
[M]-	286.99512	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe