CID 734301

2-isobutyl-1,3-dioxo-5-isoindolinecarboxylic acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC(C)CN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-7(2)6-14-11(15)9-4-3-8(13(17)18)5-10(9)12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKey
AAOFNSJIPAZHQD-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

247.08446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.4
[M+Na]+ 270.07368 161.6
[M-H]- 246.07718 154.9
[M+NH4]+ 265.11828 170.9
[M+K]+ 286.04762 158.8
[M+H-H2O]+ 230.08172 146.9
[M+HCOO]- 292.08266 171.3
[M+CH3COO]- 306.09831 193.5
[M+Na-2H]- 268.05913 152.9
[M]+ 247.08391 154.5
[M]- 247.08501 154.5
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

No patent data available for this compound.