CID 6679

Chlorobenzone

Structural Information

Molecular Formula

C₂₁H₁₂ClNO₃

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)Cl)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)

InChIKey

FNCVZYRPXOZNSM-UHFFFAOYSA-N

Compound name

N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 101
Patents: 361.05057 Da
Monoisotopic Mass: 4.9
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]+	362.05785	180.8
[M+Na]+	384.03979	190.6
[M-H]-	360.04329	189.4
[M+NH4]+	379.08439	195.8
[M+K]+	400.01373	183.6
[M+H-H2O]+	344.04783	172.6
[M+HCOO]-	406.04877	197.2
[M+CH3COO]-	420.06442	191.9
[M+Na-2H]-	382.02524	185.6
[M]+	361.05002	183.4
[M]-	361.05112	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe