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]+ 259.92726 143.4
[M+Na]+ 281.90920 150.0
[M+NH4]+ 276.95380 149.5
[M+K]+ 297.88314 147.7
[M-H]- 257.91270 144.1
[M+Na-2H]- 279.89465 148.2
[M]+ 258.91943 143.8
[M]- 258.92053 143.8
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