CID 11653049

412348-60-8

Structural Information

Molecular Formula
C14H20BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=CN=C2)Br
InChI
InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-6-4-17(5-7-18)12-8-11(15)9-16-10-12/h8-10H,4-7H2,1-3H3
InChIKey
PBGUMXARVWXJNO-UHFFFAOYSA-N
Compound name
tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

341.07388 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08116 171.9
[M+Na]+ 364.06310 180.7
[M-H]- 340.06660 176.6
[M+NH4]+ 359.10770 185.4
[M+K]+ 380.03704 170.0
[M+H-H2O]+ 324.07114 169.6
[M+HCOO]- 386.07208 184.1
[M+CH3COO]- 400.08773 204.9
[M+Na-2H]- 362.04855 176.4
[M]+ 341.07333 188.7
[M]- 341.07443 188.7
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

patents stripe