CID 45480278

877399-50-3

Structural Information

Molecular Formula
C13H20BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)Br
InChI
InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
InChIKey
IYNZAVDBHAQODX-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

432
Patents

329.07388 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08116 170.9
[M+Na]+ 352.06310 180.3
[M-H]- 328.06660 176.0
[M+NH4]+ 347.10770 186.8
[M+K]+ 368.03704 170.2
[M+H-H2O]+ 312.07114 169.2
[M+HCOO]- 374.07208 184.4
[M+CH3COO]- 388.08773 202.0
[M+Na-2H]- 350.04855 173.4
[M]+ 329.07333 188.1
[M]- 329.07443 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe