CID 71244895

1421312-34-6

Structural Information

Molecular Formula
C18H15NO4
SMILES
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)OC)O)OC3=CC=CC=C3
InChI
InChI=1S/C18H15NO4/c1-11-15-10-13(23-12-6-4-3-5-7-12)8-9-14(15)17(20)16(19-11)18(21)22-2/h3-10,20H,1-2H3
InChIKey
WJGPMRFWBJZJOQ-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

309.1001 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10738 170.4
[M+Na]+ 332.08932 179.4
[M-H]- 308.09282 176.0
[M+NH4]+ 327.13392 184.1
[M+K]+ 348.06326 175.4
[M+H-H2O]+ 292.09736 161.5
[M+HCOO]- 354.09830 190.1
[M+CH3COO]- 368.11395 204.4
[M+Na-2H]- 330.07477 175.0
[M]+ 309.09955 174.0
[M]- 309.10065 174.0
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