CID 86314467

En300-43354278

Structural Information

Molecular Formula
C14H19Br2NO2
SMILES
CC(C)(C)OC(=O)N[C@@H](CCBr)C1=CC=C(C=C1)Br
InChI
InChI=1S/C14H19Br2NO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey
UAPISCZVBFRXLT-LBPRGKRZSA-N
Compound name
tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.97824 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.98552 171.1
[M+Na]+ 413.96746 178.8
[M-H]- 389.97096 176.9
[M+NH4]+ 409.01206 186.8
[M+K]+ 429.94140 163.0
[M+H-H2O]+ 373.97550 177.2
[M+HCOO]- 435.97644 184.3
[M+CH3COO]- 449.99209 218.2
[M+Na-2H]- 411.95291 174.7
[M]+ 390.97769 205.5
[M]- 390.97879 205.5
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.