CID 10804951

174180-42-8

Structural Information

Molecular Formula

C₁₃H₁₅BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1C2=CC=CC=C2C(=N1)CBr

InChI

InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-11-7-5-4-6-9(11)10(8-14)15-16/h4-7H,8H2,1-3H3

InChIKey

UKADXNQNCAFGTF-UHFFFAOYSA-N

Compound name

tert-butyl 3-(bromomethyl)indazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 310.03168 Da
Monoisotopic Mass: 3.4
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]+	311.038956	164.6
[M+Na]+	333.020898	177.9
[M-H]-	309.024404	170.0
[M+NH4]+	328.065503	184.1
[M+K]+	348.994838	167.0
[M+H-H2O]+	293.028940	164.1
[M+HCOO]-	355.029881	183.1
[M+CH3COO]-	369.045531	199.8
[M+Na-2H]-	331.006346	171.2
[M]+	310.03113142	187.8
[M]-	310.03222858	187.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe