CID 22337565

Methyl 2-(isoquinolin-5-yl)acetate

Structural Information

Molecular Formula
C12H11NO2
SMILES
COC(=O)CC1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C12H11NO2/c1-15-12(14)7-9-3-2-4-10-8-13-6-5-11(9)10/h2-6,8H,7H2,1H3
InChIKey
SVFDHVXOUIKKJP-UHFFFAOYSA-N
Compound name
methyl 2-isoquinolin-5-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

201.07898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 141.9
[M+Na]+ 224.068198 150.4
[M-H]- 200.071704 145.2
[M+NH4]+ 219.112803 160.8
[M+K]+ 240.042138 147.8
[M+H-H2O]+ 184.076240 134.8
[M+HCOO]- 246.077181 163.7
[M+CH3COO]- 260.092831 184.9
[M+Na-2H]- 222.053646 149.9
[M]+ 201.07843142 144.0
[M]- 201.07952858 144.0
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