CID 65757

Clenpirin

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂N₂

SMILES

CCCCN1CCCC1=NC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H18Cl2N2/c1-2-3-8-18-9-4-5-14(18)17-11-6-7-12(15)13(16)10-11/h6-7,10H,2-5,8-9H2,1H3

InChIKey

MKSYSNRVVYYBIZ-UHFFFAOYSA-N

Compound name

1-butyl-N-(3,4-dichlorophenyl)pyrrolidin-2-imine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 831
Patents: 284.08472 Da
Monoisotopic Mass: 4.1
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]+	285.091996	168.0
[M+Na]+	307.073938	176.2
[M-H]-	283.077444	173.2
[M+NH4]+	302.118543	186.1
[M+K]+	323.047878	169.7
[M+H-H2O]+	267.081980	160.7
[M+HCOO]-	329.082921	181.6
[M+CH3COO]-	343.098571	202.7
[M+Na-2H]-	305.059386	168.4
[M]+	284.08417142	169.9
[M]-	284.08526858	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe