CID 84727678

4-bromo-7-methoxyisoquinoline

Structural Information

Molecular Formula
C10H8BrNO
SMILES
COC1=CC2=CN=CC(=C2C=C1)Br
InChI
InChI=1S/C10H8BrNO/c1-13-8-2-3-9-7(4-8)5-12-6-10(9)11/h2-6H,1H3
InChIKey
YPXONQWWTCCUQT-UHFFFAOYSA-N
Compound name
4-bromo-7-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

236.97893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98621 140.6
[M+Na]+ 259.96815 153.6
[M-H]- 235.97165 146.9
[M+NH4]+ 255.01275 162.1
[M+K]+ 275.94209 142.8
[M+H-H2O]+ 219.97619 140.5
[M+HCOO]- 281.97713 161.2
[M+CH3COO]- 295.99278 188.8
[M+Na-2H]- 257.95360 150.9
[M]+ 236.97838 160.9
[M]- 236.97948 160.9
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