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]+ 248.091736 152.4
[M+Na]+ 270.073678 161.6
[M-H]- 246.077184 154.9
[M+NH4]+ 265.118283 170.9
[M+K]+ 286.047618 158.8
[M+H-H2O]+ 230.081720 146.9
[M+HCOO]- 292.082661 171.3
[M+CH3COO]- 306.098311 193.5
[M+Na-2H]- 268.059126 152.9
[M]+ 247.08391142 154.5
[M]- 247.08500858 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.