CID 137963899

7-(bromomethyl)isochromane

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

C1COCC2=C1C=CC(=C2)CBr

InChI

InChI=1S/C10H11BrO/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-2,5H,3-4,6-7H2

InChIKey

RYECFMPGACQUAL-UHFFFAOYSA-N

Compound name

7-(bromomethyl)-3,4-dihydro-1H-isochromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.99933 Da
Monoisotopic Mass: 2.2
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]+	227.00661	138.7
[M+Na]+	248.98855	143.2
[M+NH4]+	244.03315	145.3
[M+K]+	264.96249	142.0
[M-H]-	224.99205	141.8
[M+Na-2H]-	246.97400	142.5
[M]+	225.99878	139.2
[M]-	225.99988	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe