CID 155822044

2356531-08-1

Structural Information

Molecular Formula
C15H22BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=CC(=C2)N)Br
InChI
InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7,17H2,1-3H3
InChIKey
CUPNSKVYYURMFS-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09682 177.3
[M+Na]+ 378.07876 185.5
[M-H]- 354.08226 182.8
[M+NH4]+ 373.12336 191.1
[M+K]+ 394.05270 174.0
[M+H-H2O]+ 338.08680 174.8
[M+HCOO]- 400.08774 190.6
[M+CH3COO]- 414.10339 210.3
[M+Na-2H]- 376.06421 179.8
[M]+ 355.08899 192.5
[M]- 355.09009 192.5
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.