CID 70655008

4-(bromomethyl)oxane-4-carbonitrile

Structural Information

Molecular Formula

C₇H₁₀BrNO

SMILES

C1COCCC1(CBr)C#N

InChI

InChI=1S/C7H10BrNO/c8-5-7(6-9)1-3-10-4-2-7/h1-5H2

InChIKey

BODZWWWBFVYZBR-UHFFFAOYSA-N

Compound name

4-(bromomethyl)oxane-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 202.99458 Da
Monoisotopic Mass: 0.9
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]+	204.00186	138.5
[M+Na]+	225.98380	141.0
[M+NH4]+	221.02840	142.1
[M+K]+	241.95774	136.7
[M-H]-	201.98730	133.9
[M+Na-2H]-	223.96925	140.0
[M]+	202.99403	135.9
[M]-	202.99513	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe