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

315
Patents

180.99306 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00034 132.4
[M+Na]+ 203.98228 144.3
[M-H]- 179.98578 135.0
[M+NH4]+ 199.02688 154.6
[M+K]+ 219.95622 139.1
[M+H-H2O]+ 163.99032 128.0
[M+HCOO]- 225.99126 149.9
[M+CH3COO]- 240.00691 175.7
[M+Na-2H]- 201.96773 137.8
[M]+ 180.99251 133.2
[M]- 180.99361 133.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe