CID 132344099

5,7-dibromoisoquinoline

Structural Information

Molecular Formula
C9H5Br2N
SMILES
C1=CN=CC2=C1C(=CC(=C2)Br)Br
InChI
InChI=1S/C9H5Br2N/c10-7-3-6-5-12-2-1-8(6)9(11)4-7/h1-5H
InChIKey
KCKOBTYLMIJXHR-UHFFFAOYSA-N
Compound name
5,7-dibromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

284.87888 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.88616 134.9
[M+Na]+ 307.86810 147.0
[M-H]- 283.87160 141.8
[M+NH4]+ 302.91270 154.7
[M+K]+ 323.84204 132.1
[M+H-H2O]+ 267.87614 143.7
[M+HCOO]- 329.87708 150.7
[M+CH3COO]- 343.89273 149.9
[M+Na-2H]- 305.85355 145.1
[M]+ 284.87833 169.1
[M]- 284.87943 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