CID 4909086

2613382-84-4

Structural Information

Molecular Formula

C₁₃H₁₆N₂

SMILES

C1CCC(C1)N2CC3=CC=CC=C3C2=N

InChI

InChI=1S/C13H16N2/c14-13-12-8-4-1-5-10(12)9-15(13)11-6-2-3-7-11/h1,4-5,8,11,14H,2-3,6-7,9H2

InChIKey

PTWPLOUMMMSUQA-UHFFFAOYSA-N

Compound name

2-cyclopentyl-3H-isoindol-1-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 200.13135 Da
Monoisotopic Mass: 2.3
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]+	201.13863	145.0
[M+Na]+	223.12057	151.5
[M-H]-	199.12407	151.1
[M+NH4]+	218.16517	167.0
[M+K]+	239.09451	147.5
[M+H-H2O]+	183.12861	138.0
[M+HCOO]-	245.12955	166.8
[M+CH3COO]-	259.14520	157.6
[M+Na-2H]-	221.10602	147.3
[M]+	200.13080	139.8
[M]-	200.13190	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe