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]+ 311.03896 164.0
[M+Na]+ 333.02090 178.1
[M-H]- 309.02440 169.8
[M+NH4]+ 328.06550 183.8
[M+K]+ 348.99484 167.3
[M+H-H2O]+ 293.02894 163.8
[M+HCOO]- 355.02988 182.5
[M+CH3COO]- 369.04553 200.9
[M+Na-2H]- 331.00635 170.0
[M]+ 310.03113 187.6
[M]- 310.03223 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.