CID 640981

1,4-dibromoisoquinoline

Structural Information

Molecular Formula
C9H5Br2N
SMILES
C1=CC=C2C(=C1)C(=CN=C2Br)Br
InChI
InChI=1S/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKey
KXAHDPKQOFASEB-UHFFFAOYSA-N
Compound name
1,4-dibromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

284.87888 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.886156 134.9
[M+Na]+ 307.868098 147.0
[M-H]- 283.871604 141.8
[M+NH4]+ 302.912703 154.7
[M+K]+ 323.842038 132.1
[M+H-H2O]+ 267.876140 143.7
[M+HCOO]- 329.877081 150.7
[M+CH3COO]- 343.892731 149.9
[M+Na-2H]- 305.853546 145.1
[M]+ 284.87833142 169.1
[M]- 284.87942858 169.1
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