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]+ 202.08626 141.3
[M+Na]+ 224.06820 150.7
[M-H]- 200.07170 145.0
[M+NH4]+ 219.11280 160.5
[M+K]+ 240.04214 148.1
[M+H-H2O]+ 184.07624 134.4
[M+HCOO]- 246.07718 163.1
[M+CH3COO]- 260.09283 186.8
[M+Na-2H]- 222.05365 148.7
[M]+ 201.07843 143.9
[M]- 201.07953 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.