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

34
Patents

201.07898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08626 141.9
[M+Na]+ 224.06820 150.4
[M-H]- 200.07170 145.2
[M+NH4]+ 219.11280 160.8
[M+K]+ 240.04214 147.8
[M+H-H2O]+ 184.07624 134.8
[M+HCOO]- 246.07718 163.7
[M+CH3COO]- 260.09283 184.9
[M+Na-2H]- 222.05365 149.9
[M]+ 201.07843 144.0
[M]- 201.07953 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