CID 21874548

Tert-butyl n-[[3-(bromomethyl)phenyl]methyl]carbamate

Structural Information

Molecular Formula
C13H18BrNO2
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)CBr
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
ZAWVAHJDHPLCQF-UHFFFAOYSA-N
Compound name
tert-butyl N-[[3-(bromomethyl)phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

299.0521 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05938 163.2
[M+Na]+ 322.04132 172.5
[M-H]- 298.04482 169.0
[M+NH4]+ 317.08592 182.0
[M+K]+ 338.01526 161.5
[M+H-H2O]+ 282.04936 162.2
[M+HCOO]- 344.05030 182.8
[M+CH3COO]- 358.06595 201.0
[M+Na-2H]- 320.02677 168.9
[M]+ 299.05155 183.2
[M]- 299.05265 183.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe