CID 22765481

1-chloro-4-nitroisoquinoline

Structural Information

Molecular Formula
C9H5ClN2O2
SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H5ClN2O2/c10-9-7-4-2-1-3-6(7)8(5-11-9)12(13)14/h1-5H
InChIKey
JMPCRAAJZFDSCH-UHFFFAOYSA-N
Compound name
1-chloro-4-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

208.00395 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

patents stripe