CID 344135

7-chloroisatin

Structural Information

Molecular Formula

C₈H₄ClNO₂

SMILES

C1=CC2=C(C(=C1)Cl)NC(=O)C2=O

InChI

InChI=1S/C8H4ClNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)

InChIKey

MPLXQMMMGDYXIT-UHFFFAOYSA-N

Compound name

7-chloro-1H-indole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 247
Patents: 180.99306 Da
Monoisotopic Mass: 1.5
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]+	182.000336	132.4
[M+Na]+	203.982278	144.3
[M-H]-	179.985784	135.0
[M+NH4]+	199.026883	154.6
[M+K]+	219.956218	139.1
[M+H-H2O]+	163.990320	128.0
[M+HCOO]-	225.991261	149.9
[M+CH3COO]-	240.006911	175.7
[M+Na-2H]-	201.967726	137.8
[M]+	180.99251142	133.2
[M]-	180.99360858	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe