CID 54242020

42137-54-2

Structural Information

Molecular Formula
C11H9NO3
SMILES
COC(=O)C1=C(C2=C(C=C1)C=NC=C2)O
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-3-2-7-6-12-5-4-8(7)10(9)13/h2-6,13H,1H3
InChIKey
QQRJNTPXTCAFHZ-UHFFFAOYSA-N
Compound name
methyl 5-hydroxyisoquinoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

203.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 140.5
[M+Na]+ 226.047458 149.9
[M-H]- 202.050964 143.0
[M+NH4]+ 221.092063 158.9
[M+K]+ 242.021398 147.2
[M+H-H2O]+ 186.055500 133.9
[M+HCOO]- 248.056441 161.4
[M+CH3COO]- 262.072091 182.6
[M+Na-2H]- 224.032906 148.0
[M]+ 203.05769142 142.3
[M]- 203.05878858 142.3
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