CID 59571146

7-bromo-1-chloro-6-methoxyisoquinoline

Structural Information

Molecular Formula
C10H7BrClNO
SMILES
COC1=C(C=C2C(=C1)C=CN=C2Cl)Br
InChI
InChI=1S/C10H7BrClNO/c1-14-9-4-6-2-3-13-10(12)7(6)5-8(9)11/h2-5H,1H3
InChIKey
PPIUOJLFVXPVET-UHFFFAOYSA-N
Compound name
7-bromo-1-chloro-6-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

270.93994 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.947216 145.0
[M+Na]+ 293.929158 159.9
[M-H]- 269.932664 151.4
[M+NH4]+ 288.973763 166.3
[M+K]+ 309.903098 147.2
[M+H-H2O]+ 253.937200 145.6
[M+HCOO]- 315.938141 161.2
[M+CH3COO]- 329.953791 160.7
[M+Na-2H]- 291.914606 154.3
[M]+ 270.93939142 167.5
[M]- 270.94048858 167.5
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