CID 53475

2-((4-chlorobenzoyl)amino)-isoquinolinium chloride

Structural Information

Molecular Formula
C16H12ClN2O
SMILES
C1=CC=C2C=[N+](C=CC2=C1)NC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O/c17-15-7-5-13(6-8-15)16(20)18-19-10-9-12-3-1-2-4-14(12)11-19/h1-11H/p+1
InChIKey
CVFPUQBODFDIDK-UHFFFAOYSA-O
Compound name
4-chloro-N-isoquinolin-2-ium-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07108 160.2
[M+Na]+ 306.05302 179.2
[M+NH4]+ 301.09762 171.0
[M+K]+ 322.02696 170.2
[M-H]- 282.05652 167.8
[M+Na-2H]- 304.03847 171.9
[M]+ 283.06325 165.9
[M]- 283.06435 165.9
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

No patent data available for this compound.