CID 45588471

796969-15-8

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

C1=CC2=C(C(=C1)Br)C(=NO2)N

InChI

InChI=1S/C7H5BrN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)

InChIKey

SYCUVFGUHBRMHZ-UHFFFAOYSA-N

Compound name

4-bromo-1,2-benzoxazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 211.95853 Da
Monoisotopic Mass: 2.1
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]+	212.96581	134.3
[M+Na]+	234.94775	148.8
[M-H]-	210.95125	141.4
[M+NH4]+	229.99235	156.8
[M+K]+	250.92169	138.8
[M+H-H2O]+	194.95579	134.3
[M+HCOO]-	256.95673	157.4
[M+CH3COO]-	270.97238	151.0
[M+Na-2H]-	232.93320	144.5
[M]+	211.95798	154.6
[M]-	211.95908	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe