CID 137945316

2287271-10-5

Structural Information

Molecular Formula
C13H14BrN3O2
SMILES
CC(C)(C)OC(=O)N1C=C(C(=N1)C2=CC=CC=N2)Br
InChI
InChI=1S/C13H14BrN3O2/c1-13(2,3)19-12(18)17-8-9(14)11(16-17)10-6-4-5-7-15-10/h4-8H,1-3H3
InChIKey
RSWBVMKYVWONFY-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-3-pyridin-2-ylpyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.02695 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03423 165.2
[M+Na]+ 346.01617 177.5
[M-H]- 322.01967 171.5
[M+NH4]+ 341.06077 181.6
[M+K]+ 361.99011 166.8
[M+H-H2O]+ 306.02421 163.6
[M+HCOO]- 368.02515 182.8
[M+CH3COO]- 382.04080 201.0
[M+Na-2H]- 344.00162 170.6
[M]+ 323.02640 186.4
[M]- 323.02750 186.4
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.