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]+ 232.09682 148.1
[M+Na]+ 254.07876 157.4
[M-H]- 230.08226 150.7
[M+NH4]+ 249.12336 165.5
[M+K]+ 270.05270 154.3
[M+H-H2O]+ 214.08680 141.6
[M+HCOO]- 276.08774 167.4
[M+CH3COO]- 290.10339 190.8
[M+Na-2H]- 252.06421 152.6
[M]+ 231.08899 149.8
[M]- 231.09009 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.