CID 290378

Isoquinoline n-oxide

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC=C2C=[N+](C=CC2=C1)[O-]
InChI
InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey
RZIAABRFQASVSW-UHFFFAOYSA-N
Compound name
2-oxidoisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2553
Patents

145.05276 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 125.7
[M+Na]+ 168.04198 134.7
[M-H]- 144.04548 128.0
[M+NH4]+ 163.08658 145.9
[M+K]+ 184.01592 127.2
[M+H-H2O]+ 128.05002 124.3
[M+HCOO]- 190.05096 148.2
[M+CH3COO]- 204.06661 165.0
[M+Na-2H]- 166.02743 137.8
[M]+ 145.05221 123.1
[M]- 145.05331 123.1
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.