CID 459766

4-bromo-1-chloroisoquinoline

Structural Information

Molecular Formula
C9H5BrClN
SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)Br
InChI
InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKey
HRWILRGBDZGABZ-UHFFFAOYSA-N
Compound name
4-bromo-1-chloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

240.9294 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.93668 138.5
[M+Na]+ 263.91862 145.7
[M+NH4]+ 258.96322 145.4
[M+K]+ 279.89256 143.3
[M-H]- 239.92212 140.6
[M+Na-2H]- 261.90407 144.4
[M]+ 240.92885 139.4
[M]- 240.92995 139.4
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