CID 21779697

6-chloro-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC2=C(C=CNC2=O)C=C1Cl
InChI
InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
InChIKey
AVLGVJHAZWURPZ-UHFFFAOYSA-N
Compound name
6-chloro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

179.0138 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 130.7
[M+Na]+ 202.003018 142.2
[M-H]- 178.006524 133.2
[M+NH4]+ 197.047623 151.2
[M+K]+ 217.976958 136.6
[M+H-H2O]+ 162.011060 125.6
[M+HCOO]- 224.012001 148.2
[M+CH3COO]- 238.027651 144.8
[M+Na-2H]- 199.988466 140.0
[M]+ 179.01325142 131.7
[M]- 179.01434858 131.7
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