CID 12808210

1-benzyl-3-bromo-1h-indazole

Structural Information

Molecular Formula

C₁₄H₁₁BrN₂

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)Br

InChI

InChI=1S/C14H11BrN2/c15-14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

DHBHSJONHUNOBH-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromoindazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 286.01056 Da
Monoisotopic Mass: 4.2
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]+	287.01784	156.4
[M+Na]+	308.99978	170.1
[M-H]-	285.00328	164.6
[M+NH4]+	304.04438	176.3
[M+K]+	324.97372	157.7
[M+H-H2O]+	269.00782	155.2
[M+HCOO]-	331.00876	177.9
[M+CH3COO]-	345.02441	171.4
[M+Na-2H]-	306.98523	165.0
[M]+	286.01001	176.9
[M]-	286.01111	176.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe