CID 461455

2-chloro-3-(pyrrolidin-1-ylamino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂

SMILES

C1CCN(C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl

InChI

InChI=1S/C14H15ClN2O2/c15-11-12(16-17-7-3-4-8-17)14(19)10-6-2-1-5-9(10)13(11)18/h1-2,5-6,9-10,16H,3-4,7-8H2

InChIKey

YRRLOLYJZXFIRV-UHFFFAOYSA-N

Compound name

2-chloro-3-(pyrrolidin-1-ylamino)-4a,8a-dihydronaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.0822 Da
Monoisotopic Mass: 2.9
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]+	279.089476	162.5
[M+Na]+	301.071418	170.4
[M-H]-	277.074924	168.3
[M+NH4]+	296.116023	180.6
[M+K]+	317.045358	164.6
[M+H-H2O]+	261.079460	155.5
[M+HCOO]-	323.080401	177.5
[M+CH3COO]-	337.096051	173.8
[M+Na-2H]-	299.056866	164.0
[M]+	278.08165142	160.3
[M]-	278.08274858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.