CID 10039503

374538-00-8

Structural Information

Molecular Formula

C₁₁H₁₅BBrNO₂

SMILES

B1(OCCN(CCO1)C)C2=CC(=CC=C2)Br

InChI

InChI=1S/C11H15BBrNO2/c1-14-5-7-15-12(16-8-6-14)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3

InChIKey

CYGPBFLFZQMUBN-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 283.03793 Da
Monoisotopic Mass: None
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]+	284.045206	152.4
[M+Na]+	306.027148	158.2
[M-H]-	282.030654	156.4
[M+NH4]+	301.071753	159.6
[M+K]+	322.001088	155.6
[M+H-H2O]+	266.035190	151.0
[M+HCOO]-	328.036131	159.5
[M+CH3COO]-	342.051781	158.0
[M+Na-2H]-	304.012596	153.9
[M]+	283.03738142	159.7
[M]-	283.03847858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe