CID 58717337

6-bromo-1-chloro-8-fluoroisoquinoline

Structural Information

Molecular Formula
C9H4BrClFN
SMILES
C1=CN=C(C2=C(C=C(C=C21)Br)F)Cl
InChI
InChI=1S/C9H4BrClFN/c10-6-3-5-1-2-13-9(11)8(5)7(12)4-6/h1-4H
InChIKey
HJWTZNMYQGDTCH-UHFFFAOYSA-N
Compound name
6-bromo-1-chloro-8-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

258.91998 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.927256 141.2
[M+Na]+ 281.909198 156.7
[M-H]- 257.912704 146.5
[M+NH4]+ 276.953803 163.0
[M+K]+ 297.883138 143.2
[M+H-H2O]+ 241.917240 141.3
[M+HCOO]- 303.918181 156.6
[M+CH3COO]- 317.933831 156.9
[M+Na-2H]- 279.894646 150.4
[M]+ 258.91943142 161.0
[M]- 258.92052858 161.0
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