CID 4490959

509148-27-0

Structural Information

Molecular Formula

C₁₀H₁₀BrNO₂

SMILES

C1=CC=C2C(=C1)N(C(=O)O2)CCCBr

InChI

InChI=1S/C10H10BrNO2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,6-7H2

InChIKey

OMCQBXJRMGMJEE-UHFFFAOYSA-N

Compound name

3-(3-bromopropyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 254.98949 Da
Monoisotopic Mass: 2.4
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]+	255.996766	145.6
[M+Na]+	277.978708	160.0
[M-H]-	253.982214	152.9
[M+NH4]+	273.023313	167.1
[M+K]+	293.952648	150.0
[M+H-H2O]+	237.986750	145.8
[M+HCOO]-	299.987691	167.9
[M+CH3COO]-	314.003341	189.7
[M+Na-2H]-	275.964156	154.9
[M]+	254.98894142	169.2
[M]-	254.99003858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe