CID 707109

52845-68-8

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

CC1=C(C=C(C=C1)N2C(=O)C=CC2=O)Cl

InChI

InChI=1S/C11H8ClNO2/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(13)15/h2-6H,1H3

InChIKey

XZEWOPDHALLILR-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-methylphenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 221.02435 Da
Monoisotopic Mass: 2.0
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]+	222.03163	144.2
[M+Na]+	244.01357	159.1
[M+NH4]+	239.05817	152.8
[M+K]+	259.98751	153.6
[M-H]-	220.01707	147.2
[M+Na-2H]-	241.99902	151.6
[M]+	221.02380	147.4
[M]-	221.02490	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe