CID 640963

1-bromoisoquinoline

Structural Information

Molecular Formula
C9H6BrN
SMILES
C1=CC=C2C(=C1)C=CN=C2Br
InChI
InChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKey
YWWZASFPWWPUBN-UHFFFAOYSA-N
Compound name
1-bromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

854
Patents

206.96835 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.97563 133.1
[M+Na]+ 229.95757 145.9
[M-H]- 205.96107 139.3
[M+NH4]+ 225.00217 155.6
[M+K]+ 245.93151 134.8
[M+H-H2O]+ 189.96561 133.4
[M+HCOO]- 251.96655 154.0
[M+CH3COO]- 265.98220 149.1
[M+Na-2H]- 227.94302 144.8
[M]+ 206.96780 151.4
[M]- 206.96890 151.4
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