CID 71721287

1-bromo-4-fluoroisoquinoline

Structural Information

Molecular Formula
C9H5BrFN
SMILES
C1=CC=C2C(=C1)C(=CN=C2Br)F
InChI
InChI=1S/C9H5BrFN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H
InChIKey
LEDHCNXDWGRWDB-UHFFFAOYSA-N
Compound name
1-bromo-4-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

224.95894 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.96622 136.9
[M+Na]+ 247.94816 150.6
[M-H]- 223.95166 142.2
[M+NH4]+ 242.99276 158.9
[M+K]+ 263.92210 139.0
[M+H-H2O]+ 207.95620 136.4
[M+HCOO]- 269.95714 156.8
[M+CH3COO]- 283.97279 152.6
[M+Na-2H]- 245.93361 147.2
[M]+ 224.95839 154.6
[M]- 224.95949 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

literature stripe

Patent stripe

patents stripe