CID 52611

73825-51-1

Structural Information

Molecular Formula
C17H14NO
SMILES
C1=CC=C(C=C1)C(=O)C[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C17H14NO/c19-17(15-7-2-1-3-8-15)13-18-11-10-14-6-4-5-9-16(14)12-18/h1-12H,13H2/q+1
InChIKey
LIAJGECMVWAMNA-UHFFFAOYSA-N
Compound name
2-isoquinolin-2-ium-2-yl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

248.10754 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11482 159.2
[M+Na]+ 271.09676 166.4
[M-H]- 247.10026 165.4
[M+NH4]+ 266.14136 175.1
[M+K]+ 287.07070 155.8
[M+H-H2O]+ 231.10480 153.0
[M+HCOO]- 293.10574 179.9
[M+CH3COO]- 307.12139 188.0
[M+Na-2H]- 269.08221 168.8
[M]+ 248.10699 157.6
[M]- 248.10809 157.6
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