CID 118257542

1802048-92-5

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₃

SMILES

C1C(CO1)(CBr)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H14BrNO3/c13-7-12(8-16-9-12)14-11(15)17-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)

InChIKey

JXUXCCPRCVCYNF-UHFFFAOYSA-N

Compound name

benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 299.01572 Da
Monoisotopic Mass: 1.7
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]+	300.02300	150.4
[M+Na]+	322.00494	157.5
[M-H]-	298.00844	159.2
[M+NH4]+	317.04954	163.0
[M+K]+	337.97888	151.9
[M+H-H2O]+	282.01298	144.8
[M+HCOO]-	344.01392	169.7
[M+CH3COO]-	358.02957	200.0
[M+Na-2H]-	319.99039	158.9
[M]+	299.01517	177.5
[M]-	299.01627	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe