CID 20515639

5-bromo-3-methyl-8-nitroisoquinoline

Structural Information

Molecular Formula
C10H7BrN2O2
SMILES
CC1=CC2=C(C=CC(=C2C=N1)[N+](=O)[O-])Br
InChI
InChI=1S/C10H7BrN2O2/c1-6-4-7-8(5-12-6)10(13(14)15)3-2-9(7)11/h2-5H,1H3
InChIKey
HQGGZFKISGZGFK-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-8-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.9691 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.976376 148.0
[M+Na]+ 288.958318 160.3
[M-H]- 264.961824 154.5
[M+NH4]+ 284.002923 167.6
[M+K]+ 304.932258 145.4
[M+H-H2O]+ 248.966360 151.5
[M+HCOO]- 310.967301 169.4
[M+CH3COO]- 324.982951 189.3
[M+Na-2H]- 286.943766 158.4
[M]+ 265.96855142 166.8
[M]- 265.96964858 166.8
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