CID 53395475

4-bromo-5-methyl-1h-indazole, n1-boc protected

Structural Information

Molecular Formula
C13H15BrN2O2
SMILES
CC1=C(C2=C(C=C1)N(N=C2)C(=O)OC(C)(C)C)Br
InChI
InChI=1S/C13H15BrN2O2/c1-8-5-6-10-9(11(8)14)7-15-16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKey
GQRYROVGFBSASA-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-5-methylindazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.03168 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.038956 164.0
[M+Na]+ 333.020898 178.1
[M-H]- 309.024404 169.8
[M+NH4]+ 328.065503 183.8
[M+K]+ 348.994838 167.3
[M+H-H2O]+ 293.028940 163.8
[M+HCOO]- 355.029881 182.5
[M+CH3COO]- 369.045531 200.9
[M+Na-2H]- 331.006346 170.0
[M]+ 310.03113142 187.6
[M]- 310.03222858 187.6
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.