CID 138040108

1-chloro-4-fluoro-7-nitroisoquinoline

Structural Information

Molecular Formula
C9H4ClFN2O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=NC=C2F)Cl
InChI
InChI=1S/C9H4ClFN2O2/c10-9-7-3-5(13(14)15)1-2-6(7)8(11)4-12-9/h1-4H
InChIKey
IXFUKSFMLDQSOV-UHFFFAOYSA-N
Compound name
1-chloro-4-fluoro-7-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.99454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.001816 139.9
[M+Na]+ 248.983758 150.4
[M-H]- 224.987264 142.2
[M+NH4]+ 244.028363 158.1
[M+K]+ 264.957698 142.0
[M+H-H2O]+ 208.991800 137.9
[M+HCOO]- 270.992741 158.4
[M+CH3COO]- 285.008391 182.7
[M+Na-2H]- 246.969206 149.1
[M]+ 225.99399142 140.1
[M]- 225.99508858 140.1
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.