CID 4616045

2382-36-7

Structural Information

Molecular Formula

C₁₂H₉NO₂

SMILES

C1CN1C2=CC(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C12H9NO2/c14-11-7-10(13-5-6-13)12(15)9-4-2-1-3-8(9)11/h1-4,7H,5-6H2

InChIKey

LJQJTPSKVRNQSI-UHFFFAOYSA-N

Compound name

2-(aziridin-1-yl)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 199.06332 Da
Monoisotopic Mass: 1.7
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]+	200.070596	144.9
[M+Na]+	222.052538	156.5
[M-H]-	198.056044	152.3
[M+NH4]+	217.097143	159.3
[M+K]+	238.026478	151.9
[M+H-H2O]+	182.060580	137.5
[M+HCOO]-	244.061521	166.7
[M+CH3COO]-	258.077171	158.2
[M+Na-2H]-	220.037986	151.5
[M]+	199.06277142	147.2
[M]-	199.06386858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe