CID 453435

Methyl 5-isoquinolyloxyacetate

Structural Information

Molecular Formula
C12H11NO3
SMILES
COC(=O)COC1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C12H11NO3/c1-15-12(14)8-16-11-4-2-3-9-7-13-6-5-10(9)11/h2-7H,8H2,1H3
InChIKey
PZBFHKDYYCMTPK-UHFFFAOYSA-N
Compound name
methyl 2-isoquinolin-5-yloxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

217.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.0
[M+Na]+ 240.06312 153.3
[M-H]- 216.06662 148.2
[M+NH4]+ 235.10772 163.1
[M+K]+ 256.03706 151.3
[M+H-H2O]+ 200.07116 137.6
[M+HCOO]- 262.07210 167.0
[M+CH3COO]- 276.08775 187.0
[M+Na-2H]- 238.04857 153.0
[M]+ 217.07335 148.5
[M]- 217.07445 148.5
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

No patent data available for this compound.