CID 25187950

168830-93-1

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)CBr

InChI

InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)11-7-5-10(9-14)6-8-11/h5-8H,9H2,1-4H3

InChIKey

IGBCEYQSLOZQTO-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-(bromomethyl)phenyl]-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 299.0521 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]+	300.05938	158.4
[M+Na]+	322.04132	160.0
[M+NH4]+	317.08592	162.2
[M+K]+	338.01526	161.0
[M-H]-	298.04482	158.5
[M+Na-2H]-	320.02677	161.1
[M]+	299.05155	157.4
[M]-	299.05265	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe