CID 115110884

Tert-butyl n-(2-bromo-5-cyanophenyl)carbamate

Structural Information

Molecular Formula
C12H13BrN2O2
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)C#N)Br
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-8(7-14)4-5-9(10)13/h4-6H,1-3H3,(H,15,16)
InChIKey
LNWJWNIWBIWDNN-UHFFFAOYSA-N
Compound name
tert-butyl N-(2-bromo-5-cyanophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

296.01605 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.023326 160.0
[M+Na]+ 319.005268 172.2
[M-H]- 295.008774 164.5
[M+NH4]+ 314.049873 177.0
[M+K]+ 334.979208 161.1
[M+H-H2O]+ 279.013310 152.4
[M+HCOO]- 341.014251 178.7
[M+CH3COO]- 355.029901 210.4
[M+Na-2H]- 316.990716 164.9
[M]+ 296.01550142 172.9
[M]- 296.01659858 172.9
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