CID 11459787

245439-36-5

Structural Information

Molecular Formula

C₁₂H₁₂BrNO

SMILES

C1COCCC1(C#N)C2=CC(=CC=C2)Br

InChI

InChI=1S/C12H12BrNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2

InChIKey

BNJZXXLNCGFDPP-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)oxane-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 265.01022 Da
Monoisotopic Mass: 2.5
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]+	266.01750	148.7
[M+Na]+	287.99944	161.2
[M-H]-	264.00294	155.7
[M+NH4]+	283.04404	167.3
[M+K]+	303.97338	149.1
[M+H-H2O]+	248.00748	142.2
[M+HCOO]-	310.00842	165.8
[M+CH3COO]-	324.02407	161.6
[M+Na-2H]-	285.98489	156.4
[M]+	265.00967	158.3
[M]-	265.01077	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe