CID 154727609

2748631-31-2

Structural Information

Molecular Formula
C12H18BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=NN(C(=C2C1)Br)C
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-5-9-8(7-16)10(13)15(4)14-9/h5-7H2,1-4H3
InChIKey
AMHVAZUNESEMJB-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05823 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06551 167.6
[M+Na]+ 338.04745 179.3
[M-H]- 314.05095 171.2
[M+NH4]+ 333.09205 185.6
[M+K]+ 354.02139 169.0
[M+H-H2O]+ 298.05549 167.0
[M+HCOO]- 360.05643 181.1
[M+CH3COO]- 374.07208 201.7
[M+Na-2H]- 336.03290 171.4
[M]+ 315.05768 187.3
[M]- 315.05878 187.3
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.