CID 67450072

(4-bromo-phenyl)-ethyl-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C13H18BrNO2
SMILES
CCN(C1=CC=C(C=C1)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H18BrNO2/c1-5-15(12(16)17-13(2,3)4)11-8-6-10(14)7-9-11/h6-9H,5H2,1-4H3
InChIKey
JXUDDAATBQEPRW-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-bromophenyl)-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

299.0521 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05938 162.3
[M+Na]+ 322.04132 171.9
[M-H]- 298.04482 169.7
[M+NH4]+ 317.08592 181.9
[M+K]+ 338.01526 162.3
[M+H-H2O]+ 282.04936 161.4
[M+HCOO]- 344.05030 182.6
[M+CH3COO]- 358.06595 204.2
[M+Na-2H]- 320.02677 167.5
[M]+ 299.05155 183.6
[M]- 299.05265 183.6
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