CID 165795077

En300-1879974

Structural Information

Molecular Formula
C13H18BrFN2O2
SMILES
CC(C)(C)OC(=O)NCC(C1=CC(=C(C=C1)Br)F)N
InChI
InChI=1S/C13H18BrFN2O2/c1-13(2,3)19-12(18)17-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3,(H,17,18)
InChIKey
WFTNDKWEGWDKGS-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-amino-2-(4-bromo-3-fluorophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05356 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06084 171.2
[M+Na]+ 355.04278 179.9
[M-H]- 331.04628 175.3
[M+NH4]+ 350.08738 188.1
[M+K]+ 371.01672 168.4
[M+H-H2O]+ 315.05082 168.5
[M+HCOO]- 377.05176 189.0
[M+CH3COO]- 391.06741 209.6
[M+Na-2H]- 353.02823 173.6
[M]+ 332.05301 187.9
[M]- 332.05411 187.9
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

No patent data available for this compound.