CID 19788108

5-chloroisoindolin-1-one

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1C2=C(C=CC(=C2)Cl)C(=O)N1
InChI
InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKey
PSKBCTAXSVTOTA-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

167.0138 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 130.9
[M+Na]+ 190.00302 141.7
[M-H]- 166.00652 133.1
[M+NH4]+ 185.04762 153.5
[M+K]+ 205.97696 136.6
[M+H-H2O]+ 150.01106 126.2
[M+HCOO]- 212.01200 148.0
[M+CH3COO]- 226.02765 144.9
[M+Na-2H]- 187.98847 136.9
[M]+ 167.01325 130.6
[M]- 167.01435 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe