CID 13227324

40570-74-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

171.06842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.075696 133.5
[M+Na]+ 194.057638 142.6
[M-H]- 170.061144 137.0
[M+NH4]+ 189.102243 153.7
[M+K]+ 210.031578 139.6
[M+H-H2O]+ 154.065680 126.9
[M+HCOO]- 216.066621 155.5
[M+CH3COO]- 230.082271 180.6
[M+Na-2H]- 192.043086 142.2
[M]+ 171.06787142 134.0
[M]- 171.06896858 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