CID 17750605

8-bromo-5-chloroisoquinoline

Structural Information

Molecular Formula
C9H5BrClN
SMILES
C1=CC(=C2C=NC=CC2=C1Cl)Br
InChI
InChI=1S/C9H5BrClN/c10-8-1-2-9(11)6-3-4-12-5-7(6)8/h1-5H
InChIKey
KIXRVDCXURGJAK-UHFFFAOYSA-N
Compound name
8-bromo-5-chloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

240.9294 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.93668 137.7
[M+Na]+ 263.91862 152.4
[M-H]- 239.92212 144.0
[M+NH4]+ 258.96322 160.1
[M+K]+ 279.89256 139.4
[M+H-H2O]+ 223.92666 138.7
[M+HCOO]- 285.92760 154.2
[M+CH3COO]- 299.94325 153.7
[M+Na-2H]- 261.90407 148.4
[M]+ 240.92885 158.3
[M]- 240.92995 158.3
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