CID 71691565

1352524-64-1

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC(C)N1C=C(C2=CC=CC=C2C1=O)C(=O)O
InChI
InChI=1S/C13H13NO3/c1-8(2)14-7-11(13(16)17)9-5-3-4-6-10(9)12(14)15/h3-8H,1-2H3,(H,16,17)
InChIKey
DOZLWQFNBMOKCY-UHFFFAOYSA-N
Compound name
1-oxo-2-propan-2-ylisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 148.1
[M+Na]+ 254.078758 157.4
[M-H]- 230.082264 150.7
[M+NH4]+ 249.123363 165.5
[M+K]+ 270.052698 154.3
[M+H-H2O]+ 214.086800 141.6
[M+HCOO]- 276.087741 167.4
[M+CH3COO]- 290.103391 190.8
[M+Na-2H]- 252.064206 152.6
[M]+ 231.08899142 149.8
[M]- 231.09008858 149.8
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.