CID 13157214

58022-21-2

Structural Information

Molecular Formula
C11H9NO
SMILES
CC(=O)C1=NC=CC2=CC=CC=C21
InChI
InChI=1S/C11H9NO/c1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-7H,1H3
InChIKey
UBOQZJCKVLWPLH-UHFFFAOYSA-N
Compound name
1-isoquinolin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

250
Patents

171.06842 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.07570 133.5
[M+Na]+ 194.05764 142.6
[M-H]- 170.06114 137.0
[M+NH4]+ 189.10224 153.7
[M+K]+ 210.03158 139.6
[M+H-H2O]+ 154.06568 126.9
[M+HCOO]- 216.06662 155.5
[M+CH3COO]- 230.08227 180.6
[M+Na-2H]- 192.04309 142.2
[M]+ 171.06787 134.0
[M]- 171.06897 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe