CID 18409084

Sodium 2-(isoquinolin-1-yl)acetate

Structural Information

Molecular Formula
C11H9NO2
SMILES
C1=CC=C2C(=C1)C=CN=C2CC(=O)O
InChI
InChI=1S/C11H9NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H,7H2,(H,13,14)
InChIKey
CPPDVCCRUHPOSK-UHFFFAOYSA-N
Compound name
2-isoquinolin-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

187.06332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 137.4
[M+Na]+ 210.05254 145.9
[M-H]- 186.05604 139.4
[M+NH4]+ 205.09714 156.1
[M+K]+ 226.02648 142.6
[M+H-H2O]+ 170.06058 130.8
[M+HCOO]- 232.06152 158.1
[M+CH3COO]- 246.07717 180.0
[M+Na-2H]- 208.03799 145.6
[M]+ 187.06277 137.4
[M]- 187.06387 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe