CID 100406

62367-86-6

Structural Information

Molecular Formula

C₁₈H₁₄ClNO₂

SMILES

CC(=O)C(C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3)Cl

InChI

InChI=1S/C18H14ClNO2/c1-11(21)16(19)18(22)15-13-9-5-6-10-14(13)20-17(15)12-7-3-2-4-8-12/h2-10,16,20H,1H3

InChIKey

APKVCPQMEGCARP-UHFFFAOYSA-N

Compound name

2-chloro-1-(2-phenyl-1H-indol-3-yl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.07132 Da
Monoisotopic Mass: 4.0
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	170.3
[M+Na]+	334.060538	179.2
[M-H]-	310.064044	175.7
[M+NH4]+	329.105143	186.3
[M+K]+	350.034478	172.4
[M+H-H2O]+	294.068580	163.3
[M+HCOO]-	356.069521	185.7
[M+CH3COO]-	370.085171	181.6
[M+Na-2H]-	332.045986	171.7
[M]+	311.07077142	173.2
[M]-	311.07186858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.