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]+ 227.00182 139.9
[M+Na]+ 248.98376 150.4
[M-H]- 224.98726 142.2
[M+NH4]+ 244.02836 158.1
[M+K]+ 264.95770 142.0
[M+H-H2O]+ 208.99180 137.9
[M+HCOO]- 270.99274 158.4
[M+CH3COO]- 285.00839 182.7
[M+Na-2H]- 246.96921 149.1
[M]+ 225.99399 140.1
[M]- 225.99509 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.