CID 50988918

3-(chloromethyl)-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C10H8ClNO
SMILES
C1=CC=C2C(=C1)C=C(NC2=O)CCl
InChI
InChI=1S/C10H8ClNO/c11-6-8-5-7-3-1-2-4-9(7)10(13)12-8/h1-5H,6H2,(H,12,13)
InChIKey
YLUCNJSAEZTKQU-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.02943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03671 135.5
[M+Na]+ 216.01865 146.5
[M-H]- 192.02215 137.7
[M+NH4]+ 211.06325 155.3
[M+K]+ 231.99259 140.6
[M+H-H2O]+ 176.02669 130.1
[M+HCOO]- 238.02763 152.6
[M+CH3COO]- 252.04328 149.1
[M+Na-2H]- 214.00410 144.2
[M]+ 193.02888 136.7
[M]- 193.02998 136.7
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

No patent data available for this compound.