CID 165797917

En300-1881476

Structural Information

Molecular Formula
C14H21BrN2O2
SMILES
CC1=C(C=C(C=C1)C(CNC(=O)OC(C)(C)C)N)Br
InChI
InChI=1S/C14H21BrN2O2/c1-9-5-6-10(7-11(9)15)12(16)8-17-13(18)19-14(2,3)4/h5-7,12H,8,16H2,1-4H3,(H,17,18)
InChIKey
FHFZCSMINANCLA-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-amino-2-(3-bromo-4-methylphenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08592 171.9
[M+Na]+ 351.06786 180.2
[M-H]- 327.07136 177.2
[M+NH4]+ 346.11246 189.0
[M+K]+ 367.04180 168.9
[M+H-H2O]+ 311.07590 169.9
[M+HCOO]- 373.07684 190.4
[M+CH3COO]- 387.09249 209.9
[M+Na-2H]- 349.05331 174.4
[M]+ 328.07809 190.0
[M]- 328.07919 190.0
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.