CID 716772

1-benzyl-3,4-dichloro-1h-pyrrole-2,5-dione

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂

SMILES

C1=CC=C(C=C1)CN2C(=O)C(=C(C2=O)Cl)Cl

InChI

InChI=1S/C11H7Cl2NO2/c12-8-9(13)11(16)14(10(8)15)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

AMPIBHISOFMVMB-UHFFFAOYSA-N

Compound name

1-benzyl-3,4-dichloropyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 148
Patents: 254.98538 Da
Monoisotopic Mass: 2.7
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]+	255.992656	151.2
[M+Na]+	277.974598	163.2
[M-H]-	253.978104	156.6
[M+NH4]+	273.019203	170.3
[M+K]+	293.948538	157.0
[M+H-H2O]+	237.982640	145.5
[M+HCOO]-	299.983581	165.4
[M+CH3COO]-	313.999231	191.2
[M+Na-2H]-	275.960046	153.0
[M]+	254.98483142	155.0
[M]-	254.98592858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe