CID 67186697

105698-88-2

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

CC1=CC2=C(C=C1Br)OCCN2

InChI

InChI=1S/C9H10BrNO/c1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-5,11H,2-3H2,1H3

InChIKey

HGXXWFFEYFCKKK-UHFFFAOYSA-N

Compound name

7-bromo-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 226.99458 Da
Monoisotopic Mass: 2.7
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]+	228.001856	141.5
[M+Na]+	249.983798	152.7
[M-H]-	225.987304	146.6
[M+NH4]+	245.028403	161.4
[M+K]+	265.957738	142.4
[M+H-H2O]+	209.991840	141.6
[M+HCOO]-	271.992781	157.4
[M+CH3COO]-	286.008431	155.8
[M+Na-2H]-	247.969246	150.5
[M]+	226.99403142	157.6
[M]-	226.99512858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe