CID 25918963

1017783-09-3

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

C1C2=C(C=CC(=C2)Br)NC(=O)O1

InChI

InChI=1S/C8H6BrNO2/c9-6-1-2-7-5(3-6)4-12-8(11)10-7/h1-3H,4H2,(H,10,11)

InChIKey

SSTOTANBGDRSRF-UHFFFAOYSA-N

Compound name

6-bromo-1,4-dihydro-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 226.95819 Da
Monoisotopic Mass: 1.8
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]+	227.965466	137.9
[M+Na]+	249.947408	149.6
[M-H]-	225.950914	143.1
[M+NH4]+	244.992013	157.6
[M+K]+	265.921348	139.5
[M+H-H2O]+	209.955450	138.1
[M+HCOO]-	271.956391	154.5
[M+CH3COO]-	285.972041	152.6
[M+Na-2H]-	247.932856	147.6
[M]+	226.95764142	154.4
[M]-	226.95873858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe