CID 82571493

5-bromo-1-chloro-7-fluoroisoquinoline

Structural Information

Molecular Formula
C9H4BrClFN
SMILES
C1=CN=C(C2=C1C(=CC(=C2)F)Br)Cl
InChI
InChI=1S/C9H4BrClFN/c10-8-4-5(12)3-7-6(8)1-2-13-9(7)11/h1-4H
InChIKey
RQOCBFVSBYQBNR-UHFFFAOYSA-N
Compound name
5-bromo-1-chloro-7-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 141.2
[M+Na]+ 281.90920 156.7
[M-H]- 257.91270 146.5
[M+NH4]+ 276.95380 163.0
[M+K]+ 297.88314 143.2
[M+H-H2O]+ 241.91724 141.3
[M+HCOO]- 303.91818 156.6
[M+CH3COO]- 317.93383 156.9
[M+Na-2H]- 279.89465 150.4
[M]+ 258.91943 161.0
[M]- 258.92053 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

No patent data available for this compound.