CID 82576130

1-(7-methoxyisoquinolin-1-yl)ethan-1-one

Structural Information

Molecular Formula
C12H11NO2
SMILES
CC(=O)C1=NC=CC2=C1C=C(C=C2)OC
InChI
InChI=1S/C12H11NO2/c1-8(14)12-11-7-10(15-2)4-3-9(11)5-6-13-12/h3-7H,1-2H3
InChIKey
KXHXRUSXUXCKKE-UHFFFAOYSA-N
Compound name
1-(7-methoxyisoquinolin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.07898 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 141.3
[M+Na]+ 224.068198 150.7
[M-H]- 200.071704 145.0
[M+NH4]+ 219.112803 160.5
[M+K]+ 240.042138 148.1
[M+H-H2O]+ 184.076240 134.4
[M+HCOO]- 246.077181 163.1
[M+CH3COO]- 260.092831 186.8
[M+Na-2H]- 222.053646 148.7
[M]+ 201.07843142 143.9
[M]- 201.07952858 143.9
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.