CID 28063509

915923-17-0

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

C1CC1C2=NC3=C(O2)C=CC(=C3)Br

InChI

InChI=1S/C10H8BrNO/c11-7-3-4-9-8(5-7)12-10(13-9)6-1-2-6/h3-6H,1-2H2

InChIKey

JMMVKTYIPNMKOX-UHFFFAOYSA-N

Compound name

5-bromo-2-cyclopropyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 236.97893 Da
Monoisotopic Mass: 3.0
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]+	237.98621	145.1
[M+Na]+	259.96815	161.3
[M-H]-	235.97165	156.0
[M+NH4]+	255.01275	162.7
[M+K]+	275.94209	150.7
[M+H-H2O]+	219.97619	144.9
[M+HCOO]-	281.97713	167.2
[M+CH3COO]-	295.99278	161.3
[M+Na-2H]-	257.95360	154.2
[M]+	236.97838	168.0
[M]-	236.97948	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe