CID 59558393

1105662-39-2

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1CC2=CN=C(C=C2C(=O)C1)Cl
InChI
InChI=1S/C9H8ClNO/c10-9-4-7-6(5-11-9)2-1-3-8(7)12/h4-5H,1-3H2
InChIKey
JOENMMZAMPPISD-UHFFFAOYSA-N
Compound name
3-chloro-7,8-dihydro-6H-isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

181.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 133.3
[M+Na]+ 204.01865 143.1
[M-H]- 180.02215 136.4
[M+NH4]+ 199.06325 154.1
[M+K]+ 219.99259 138.8
[M+H-H2O]+ 164.02669 127.7
[M+HCOO]- 226.02763 149.4
[M+CH3COO]- 240.04328 146.9
[M+Na-2H]- 202.00410 141.0
[M]+ 181.02888 133.1
[M]- 181.02998 133.1
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