CID 96047

4-chloroisatin

Structural Information

Molecular Formula

C₈H₄ClNO₂

SMILES

C1=CC2=C(C(=C1)Cl)C(=O)C(=O)N2

InChI

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

InChIKey

HSYFISNDMZKGRS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 310
Patents: 180.99306 Da
Monoisotopic Mass: 1.3
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]+	182.00034	131.8
[M+Na]+	203.98228	145.3
[M+NH4]+	199.02688	140.5
[M+K]+	219.95622	140.6
[M-H]-	179.98578	132.6
[M+Na-2H]-	201.96773	136.8
[M]+	180.99251	134.0
[M]-	180.99361	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe