CID 16218302

5-bromoisoquinolin-8-amine

Structural Information

Molecular Formula
C9H7BrN2
SMILES
C1=CC(=C2C=CN=CC2=C1N)Br
InChI
InChI=1S/C9H7BrN2/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H,11H2
InChIKey
BTFXYVXBWMRHIB-UHFFFAOYSA-N
Compound name
5-bromoisoquinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

221.97926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.98654 137.5
[M+Na]+ 244.96848 150.2
[M-H]- 220.97198 143.4
[M+NH4]+ 240.01308 159.0
[M+K]+ 260.94242 138.2
[M+H-H2O]+ 204.97652 137.1
[M+HCOO]- 266.97746 158.6
[M+CH3COO]- 280.99311 152.8
[M+Na-2H]- 242.95393 147.7
[M]+ 221.97871 154.5
[M]- 221.97981 154.5
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