CID 21518495

1,3-dichloro-5-fluoroisoquinoline

Structural Information

Molecular Formula
C9H4Cl2FN
SMILES
C1=CC2=C(N=C(C=C2C(=C1)F)Cl)Cl
InChI
InChI=1S/C9H4Cl2FN/c10-8-4-6-5(9(11)13-8)2-1-3-7(6)12/h1-4H
InChIKey
JAJZIXXLBFCSAX-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

214.97049 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.97777 135.7
[M+Na]+ 237.95971 148.5
[M-H]- 213.96321 137.4
[M+NH4]+ 233.00431 155.9
[M+K]+ 253.93365 142.2
[M+H-H2O]+ 197.96775 129.9
[M+HCOO]- 259.96869 148.0
[M+CH3COO]- 273.98434 149.4
[M+Na-2H]- 235.94516 143.2
[M]+ 214.96994 138.0
[M]- 214.97104 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