CID 67491766

7-bromo-3-methoxyisoquinoline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

236.97893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.986206 140.6
[M+Na]+ 259.968148 153.6
[M-H]- 235.971654 146.9
[M+NH4]+ 255.012753 162.1
[M+K]+ 275.942088 142.8
[M+H-H2O]+ 219.976190 140.5
[M+HCOO]- 281.977131 161.2
[M+CH3COO]- 295.992781 188.8
[M+Na-2H]- 257.953596 150.9
[M]+ 236.97838142 160.9
[M]- 236.97947858 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

No literature data available for this compound.

Patent stripe

patents stripe