CID 18672397

7-chloro-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C1CNC(=O)C2=C1C=CC(=C2)Cl
InChI
InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKey
NMZRTRAYSHQMPR-UHFFFAOYSA-N
Compound name
7-chloro-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
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 133.8
[M+Na]+ 204.01865 143.2
[M-H]- 180.02215 135.5
[M+NH4]+ 199.06325 153.9
[M+K]+ 219.99259 138.0
[M+H-H2O]+ 164.02669 128.6
[M+HCOO]- 226.02763 148.4
[M+CH3COO]- 240.04328 146.7
[M+Na-2H]- 202.00410 141.0
[M]+ 181.02888 131.8
[M]- 181.02998 131.8
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