CID 82577866

3-(isoquinolin-6-yl)propanoic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1=CC2=C(C=CN=C2)C=C1CCC(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)4-2-9-1-3-11-8-13-6-5-10(11)7-9/h1,3,5-8H,2,4H2,(H,14,15)
InChIKey
MKMXVIBKDXYBEG-UHFFFAOYSA-N
Compound name
3-isoquinolin-6-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 142.1
[M+Na]+ 224.06820 150.1
[M-H]- 200.07170 143.9
[M+NH4]+ 219.11280 160.2
[M+K]+ 240.04214 146.6
[M+H-H2O]+ 184.07624 135.3
[M+HCOO]- 246.07718 162.4
[M+CH3COO]- 260.09283 183.0
[M+Na-2H]- 222.05365 149.7
[M]+ 201.07843 142.4
[M]- 201.07953 142.4
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.