CID 138417

2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC(C)C(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C13H13NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7,10H,1-2H3,(H,17,18)
InChIKey
UUIPGCXIZVZSEC-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

148
Patents

247.08446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.8
[M+Na]+ 270.07368 160.8
[M-H]- 246.07718 155.1
[M+NH4]+ 265.11828 171.0
[M+K]+ 286.04762 158.5
[M+H-H2O]+ 230.08172 147.2
[M+HCOO]- 292.08266 170.8
[M+CH3COO]- 306.09831 193.2
[M+Na-2H]- 268.05913 152.8
[M]+ 247.08391 153.9
[M]- 247.08501 153.9
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

patents stripe