CID 24359

7685-96-3

Structural Information

Molecular Formula

C₅H₄ClNO₂

SMILES

C1=CC(=O)N(C1=O)CCl

InChI

InChI=1S/C5H4ClNO2/c6-3-7-4(8)1-2-5(7)9/h1-2H,3H2

InChIKey

SMQIAQVRHOQLKW-UHFFFAOYSA-N

Compound name

1-(chloromethyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 144.99306 Da
Monoisotopic Mass: 1.2
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]+	146.00034	123.2
[M+Na]+	167.98228	134.3
[M-H]-	143.98578	126.0
[M+NH4]+	163.02688	146.2
[M+K]+	183.95622	131.6
[M+H-H2O]+	127.99032	118.7
[M+HCOO]-	189.99126	143.2
[M+CH3COO]-	204.00691	170.7
[M+Na-2H]-	165.96773	128.4
[M]+	144.99251	125.4
[M]-	144.99361	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe