CID 26986037

1,3-dichloro-7-fluoroisoquinoline

Structural Information

Molecular Formula
C9H4Cl2FN
SMILES
C1=CC(=CC2=C(N=C(C=C21)Cl)Cl)F
InChI
InChI=1S/C9H4Cl2FN/c10-8-3-5-1-2-6(12)4-7(5)9(11)13-8/h1-4H
InChIKey
RPCBWABYLPCEQX-UHFFFAOYSA-N
Compound name
1,3-dichloro-7-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

214.97049 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.977766 135.7
[M+Na]+ 237.959708 148.5
[M-H]- 213.963214 137.4
[M+NH4]+ 233.004313 155.9
[M+K]+ 253.933648 142.2
[M+H-H2O]+ 197.967750 129.9
[M+HCOO]- 259.968691 148.0
[M+CH3COO]- 273.984341 149.4
[M+Na-2H]- 235.945156 143.2
[M]+ 214.96994142 138.0
[M]- 214.97103858 138.0
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