CID 19402

Chlorophacinone

Structural Information

Molecular Formula

C₂₃H₁₅ClO₃

SMILES

C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H

InChIKey

UDHXJZHVNHGCEC-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 72
References: 17859
Patents: 374.07098 Da
Monoisotopic Mass: 4.3
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]+	375.078256	188.2
[M+Na]+	397.060198	196.7
[M-H]-	373.063704	199.0
[M+NH4]+	392.104803	203.2
[M+K]+	413.034138	189.5
[M+H-H2O]+	357.068240	180.3
[M+HCOO]-	419.069181	204.3
[M+CH3COO]-	433.084831	199.1
[M+Na-2H]-	395.045646	187.2
[M]+	374.07043142	190.7
[M]-	374.07152858	190.7

Literature stripe

literature stripe

Patent stripe

patents stripe