CID 37819135

6-bromo-1h-indazole, n1-boc protected

Structural Information

Molecular Formula

C₁₂H₁₃BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)Br)C=N1

InChI

InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)15-10-6-9(13)5-4-8(10)7-14-15/h4-7H,1-3H3

InChIKey

XAKCDPNWVLWUEP-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromoindazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 296.01605 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.02333	159.8
[M+Na]+	319.00527	173.6
[M-H]-	295.00877	165.5
[M+NH4]+	314.04987	179.9
[M+K]+	334.97921	163.0
[M+H-H2O]+	279.01331	159.6
[M+HCOO]-	341.01425	178.7
[M+CH3COO]-	355.02990	197.0
[M+Na-2H]-	316.99072	167.0
[M]+	296.01550	182.8
[M]-	296.01660	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe