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

2496
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

literature stripe

Patent stripe

patents stripe