CID 117531908

1903493-07-1

Structural Information

Molecular Formula
C13H19BrN2O2
SMILES
CC(C)(C)OC(=O)NC(CN)C1=CC=CC=C1Br
InChI
InChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-6-4-5-7-10(9)14/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKey
LNVIRRHSAVJUJU-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-amino-1-(2-bromophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.063 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07028 167.7
[M+Na]+ 337.05222 175.6
[M-H]- 313.05572 172.8
[M+NH4]+ 332.09682 185.1
[M+K]+ 353.02616 164.5
[M+H-H2O]+ 297.06026 165.8
[M+HCOO]- 359.06120 186.6
[M+CH3COO]- 373.07685 205.9
[M+Na-2H]- 335.03767 171.4
[M]+ 314.06245 185.2
[M]- 314.06355 185.2
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

No patent data available for this compound.