CID 280081

1-isoquinolinyl phenyl ketone

Structural Information

Molecular Formula
C16H11NO
SMILES
C1=CC=C(C=C1)C(=O)C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C16H11NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11H
InChIKey
MDWCIKACMBMJFA-UHFFFAOYSA-N
Compound name
isoquinolin-1-yl(phenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

51
Patents

233.08406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.091336 150.9
[M+Na]+ 256.073278 158.9
[M-H]- 232.076784 157.0
[M+NH4]+ 251.117883 167.8
[M+K]+ 272.047218 154.0
[M+H-H2O]+ 216.081320 142.3
[M+HCOO]- 278.082261 172.4
[M+CH3COO]- 292.097911 163.3
[M+Na-2H]- 254.058726 159.2
[M]+ 233.08351142 150.2
[M]- 233.08460858 150.2
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