CID 45791645

1193389-93-3

Structural Information

Molecular Formula

C₁₃H₁₅N₃

SMILES

C1CC2=C(C1)N(N=C2CN)C3=CC=CC=C3

InChI

InChI=1S/C13H15N3/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,14H2

InChIKey

AITOIMRCVCWDAG-UHFFFAOYSA-N

Compound name

(1-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.1266 Da
Monoisotopic Mass: 1.5
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]+	214.13388	147.0
[M+Na]+	236.11582	155.3
[M-H]-	212.11932	151.9
[M+NH4]+	231.16042	167.1
[M+K]+	252.08976	151.0
[M+H-H2O]+	196.12386	139.0
[M+HCOO]-	258.12480	169.6
[M+CH3COO]-	272.14045	159.7
[M+Na-2H]-	234.10127	150.2
[M]+	213.12605	145.0
[M]-	213.12715	145.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.