CID 18675880

1015070-54-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

171.06842 Da
Monoisotopic Mass

1.9
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

No literature data available for this compound.

Patent stripe

patents stripe