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

21
Patents

203.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 140.5
[M+Na]+ 226.04746 149.9
[M-H]- 202.05096 143.0
[M+NH4]+ 221.09206 158.9
[M+K]+ 242.02140 147.2
[M+H-H2O]+ 186.05550 133.9
[M+HCOO]- 248.05644 161.4
[M+CH3COO]- 262.07209 182.6
[M+Na-2H]- 224.03291 148.0
[M]+ 203.05769 142.3
[M]- 203.05879 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