CID 237490

6307-22-8

Structural Information

Molecular Formula

C₁₈H₁₄ClNO₂

SMILES

C1=CC=C(C=C1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C18H14ClNO2/c19-15-16(20-11-10-12-6-2-1-3-7-12)18(22)14-9-5-4-8-13(14)17(15)21/h1-9,20H,10-11H2

InChIKey

PNCKVMGGVODNEF-UHFFFAOYSA-N

Compound name

2-chloro-3-(2-phenylethylamino)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 3
Patents: 311.07132 Da
Monoisotopic Mass: 4.4
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]+	312.078596	169.7
[M+Na]+	334.060538	179.0
[M-H]-	310.064044	177.3
[M+NH4]+	329.105143	186.1
[M+K]+	350.034478	172.1
[M+H-H2O]+	294.068580	162.3
[M+HCOO]-	356.069521	188.2
[M+CH3COO]-	370.085171	207.8
[M+Na-2H]-	332.045986	174.8
[M]+	311.07077142	172.1
[M]-	311.07186858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe