CID 314123

Nsc-230804

Structural Information

Molecular Formula

C₁₅H₁₁N₃

SMILES

C1C2=CC=CC=C2C3=C1C(=NN3)C4=CC=NC=C4

InChI

InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

InChIKey

NHOACLCXCKJMAK-UHFFFAOYSA-N

Compound name

3-pyridin-4-yl-1,4-dihydroindeno[2,1-d]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 233.09529 Da
Monoisotopic Mass: 2.5
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]+	234.102566	151.0
[M+Na]+	256.084508	161.4
[M-H]-	232.088014	155.2
[M+NH4]+	251.129113	169.7
[M+K]+	272.058448	155.0
[M+H-H2O]+	216.092550	142.5
[M+HCOO]-	278.093491	170.9
[M+CH3COO]-	292.109141	163.4
[M+Na-2H]-	254.069956	156.4
[M]+	233.09474142	150.3
[M]-	233.09583858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe