CID 23447255

Tert-butyl 4-(bromomethyl)benzylcarbamate

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CBr

InChI

InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)

InChIKey

UYGBIHFTZHBDEQ-UHFFFAOYSA-N

Compound name

tert-butyl N-[[4-(bromomethyl)phenyl]methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 299.0521 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]+	300.059376	163.2
[M+Na]+	322.041318	172.5
[M-H]-	298.044824	169.0
[M+NH4]+	317.085923	182.0
[M+K]+	338.015258	161.5
[M+H-H2O]+	282.049360	162.2
[M+HCOO]-	344.050301	182.8
[M+CH3COO]-	358.065951	201.0
[M+Na-2H]-	320.026766	168.9
[M]+	299.05155142	183.2
[M]-	299.05264858	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe