CID 45026866

916423-55-7

Structural Information

Molecular Formula

C₁₂H₁₂BrN₃

SMILES

C1CNCC2=C1NN=C2C3=CC(=CC=C3)Br

InChI

InChI=1S/C12H12BrN3/c13-9-3-1-2-8(6-9)12-10-7-14-5-4-11(10)15-16-12/h1-3,6,14H,4-5,7H2,(H,15,16)

InChIKey

SKIIOPQFNASNIK-UHFFFAOYSA-N

Compound name

3-(3-bromophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.02145 Da
Monoisotopic Mass: 2.0
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]+	278.028726	156.1
[M+Na]+	300.010668	166.9
[M-H]-	276.014174	159.7
[M+NH4]+	295.055273	173.4
[M+K]+	315.984608	153.5
[M+H-H2O]+	260.018710	154.8
[M+HCOO]-	322.019651	170.2
[M+CH3COO]-	336.035301	168.4
[M+Na-2H]-	297.996116	162.0
[M]+	277.02090142	169.1
[M]-	277.02199858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.