CID 20493469

1-(isoquinolin-5-yl)ethanone

Structural Information

Molecular Formula
C11H9NO
SMILES
CC(=O)C1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C11H9NO/c1-8(13)10-4-2-3-9-7-12-6-5-11(9)10/h2-7H,1H3
InChIKey
NPBRCLXBIDDEHK-UHFFFAOYSA-N
Compound name
1-isoquinolin-5-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

171.06842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.07570 134.3
[M+Na]+ 194.05764 149.4
[M+NH4]+ 189.10224 143.9
[M+K]+ 210.03158 141.9
[M-H]- 170.06114 137.2
[M+Na-2H]- 192.04309 142.7
[M]+ 171.06787 137.4
[M]- 171.06897 137.4
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

patents stripe