CID 736487

5-bromoisoquinoline

Structural Information

Molecular Formula
C9H6BrN
SMILES
C1=CC2=C(C=CN=C2)C(=C1)Br
InChI
InChI=1S/C9H6BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
InChIKey
CYJZJGYYTFQQBY-UHFFFAOYSA-N
Compound name
5-bromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1495
Patents

206.96835 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.97563 132.4
[M+Na]+ 229.95757 138.5
[M+NH4]+ 225.00217 139.1
[M+K]+ 245.93151 136.8
[M-H]- 205.96107 134.4
[M+Na-2H]- 227.94302 138.5
[M]+ 206.96780 132.8
[M]- 206.96890 132.8
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