CID 135409035

Methyl 7,8-dihydroxyisoquinoline-3-carboxylate

Structural Information

Molecular Formula
C11H9NO4
SMILES
COC(=O)C1=NC=C2C(=C1)C=CC(=C2O)O
InChI
InChI=1S/C11H9NO4/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8/h2-5,13-14H,1H3
InChIKey
FYZSTQBJIYNWIC-UHFFFAOYSA-N
Compound name
methyl 7,8-dihydroxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

219.05316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 143.8
[M+Na]+ 242.04238 153.5
[M-H]- 218.04588 145.2
[M+NH4]+ 237.08698 161.0
[M+K]+ 258.01632 150.7
[M+H-H2O]+ 202.05042 137.5
[M+HCOO]- 264.05136 163.3
[M+CH3COO]- 278.06701 183.6
[M+Na-2H]- 240.02783 150.1
[M]+ 219.05261 145.6
[M]- 219.05371 145.6
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