CID 46381

64037-08-7

Structural Information

Molecular Formula

C₇H₄BrClN₂O

SMILES

C1=C2C(=CC(=C1Cl)Br)OC(=N2)N

InChI

InChI=1S/C7H4BrClN2O/c8-3-1-6-5(2-4(3)9)11-7(10)12-6/h1-2H,(H2,10,11)

InChIKey

PEEJUZZCANIEIL-UHFFFAOYSA-N

Compound name

6-bromo-5-chloro-1,3-benzoxazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 245.91956 Da
Monoisotopic Mass: 3.2
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]+	246.92684	140.7
[M+Na]+	268.90878	157.0
[M-H]-	244.91228	147.9
[M+NH4]+	263.95338	163.0
[M+K]+	284.88272	145.0
[M+H-H2O]+	228.91682	141.3
[M+HCOO]-	290.91776	159.3
[M+CH3COO]-	304.93341	157.3
[M+Na-2H]-	266.89423	149.7
[M]+	245.91901	163.1
[M]-	245.92011	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe