CID 35788

2-(benzoylamino)-isoquinolinium chloride

Structural Information

Molecular Formula
C16H13N2O
SMILES
C1=CC=C(C=C1)C(=O)N[N+]2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H12N2O/c19-16(14-7-2-1-3-8-14)17-18-11-10-13-6-4-5-9-15(13)12-18/h1-12H/p+1
InChIKey
ZBISIETWIMMGEW-UHFFFAOYSA-O
Compound name
N-isoquinolin-2-ium-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

249.10278 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.11006 157.1
[M+Na]+ 272.09200 163.9
[M-H]- 248.09550 163.4
[M+NH4]+ 267.13660 172.7
[M+K]+ 288.06594 153.5
[M+H-H2O]+ 232.10004 150.8
[M+HCOO]- 294.10098 179.2
[M+CH3COO]- 308.11663 189.0
[M+Na-2H]- 270.07745 167.9
[M]+ 249.10223 154.5
[M]- 249.10333 154.5
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