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]+ 300.059376 162.3
[M+Na]+ 322.041318 171.9
[M-H]- 298.044824 169.7
[M+NH4]+ 317.085923 181.9
[M+K]+ 338.015258 162.3
[M+H-H2O]+ 282.049360 161.4
[M+HCOO]- 344.050301 182.6
[M+CH3COO]- 358.065951 204.2
[M+Na-2H]- 320.026766 167.5
[M]+ 299.05155142 183.6
[M]- 299.05264858 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