CID 53420876

8-chloro-5-nitroisoquinoline

Structural Information

Molecular Formula
C9H5ClN2O2
SMILES
C1=CC(=C2C=NC=CC2=C1[N+](=O)[O-])Cl
InChI
InChI=1S/C9H5ClN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H
InChIKey
IFAMHAYSMRYQCQ-UHFFFAOYSA-N
Compound name
8-chloro-5-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

208.00395 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.011226 137.9
[M+Na]+ 230.993168 147.5
[M-H]- 206.996674 141.3
[M+NH4]+ 226.037773 156.6
[M+K]+ 246.967108 139.5
[M+H-H2O]+ 191.001210 136.7
[M+HCOO]- 253.002151 157.5
[M+CH3COO]- 267.017801 178.9
[M+Na-2H]- 228.978616 148.4
[M]+ 208.00340142 138.8
[M]- 208.00449858 138.8
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