CID 126827698

7-bromo-8-fluoroisoquinoline

Structural Information

Molecular Formula
C9H5BrFN
SMILES
C1=CC(=C(C2=C1C=CN=C2)F)Br
InChI
InChI=1S/C9H5BrFN/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-5H
InChIKey
OKLBOBJCIDTQCO-UHFFFAOYSA-N
Compound name
7-bromo-8-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

224.95894 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.966216 136.9
[M+Na]+ 247.948158 150.6
[M-H]- 223.951664 142.2
[M+NH4]+ 242.992763 158.9
[M+K]+ 263.922098 139.0
[M+H-H2O]+ 207.956200 136.4
[M+HCOO]- 269.957141 156.8
[M+CH3COO]- 283.972791 152.6
[M+Na-2H]- 245.933606 147.2
[M]+ 224.95839142 154.6
[M]- 224.95948858 154.6
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