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

1
Patents

296.01605 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02333 160.0
[M+Na]+ 319.00527 172.2
[M-H]- 295.00877 164.5
[M+NH4]+ 314.04987 177.0
[M+K]+ 334.97921 161.1
[M+H-H2O]+ 279.01331 152.4
[M+HCOO]- 341.01425 178.7
[M+CH3COO]- 355.02990 210.4
[M+Na-2H]- 316.99072 164.9
[M]+ 296.01550 172.9
[M]- 296.01660 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