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]+ 194.036706 135.5
[M+Na]+ 216.018648 146.5
[M-H]- 192.022154 137.7
[M+NH4]+ 211.063253 155.3
[M+K]+ 231.992588 140.6
[M+H-H2O]+ 176.026690 130.1
[M+HCOO]- 238.027631 152.6
[M+CH3COO]- 252.043281 149.1
[M+Na-2H]- 214.004096 144.2
[M]+ 193.02888142 136.7
[M]- 193.02997858 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.