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

23
Patents

181.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 133.3
[M+Na]+ 204.018648 143.1
[M-H]- 180.022154 136.4
[M+NH4]+ 199.063253 154.1
[M+K]+ 219.992588 138.8
[M+H-H2O]+ 164.026690 127.7
[M+HCOO]- 226.027631 149.4
[M+CH3COO]- 240.043281 146.9
[M+Na-2H]- 202.004096 141.0
[M]+ 181.02888142 133.1
[M]- 181.02997858 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