CID 98204

4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)butanoic acid

Structural Information

Molecular Formula
C13H12N2O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC(=O)N)C(=O)O
InChI
InChI=1S/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)
InChIKey
JMKLVQRQCLMCIN-UHFFFAOYSA-N
Compound name
5-amino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

59
Patents

276.07462 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08190 158.7
[M+Na]+ 299.06384 165.7
[M-H]- 275.06734 160.3
[M+NH4]+ 294.10844 174.7
[M+K]+ 315.03778 163.3
[M+H-H2O]+ 259.07188 152.4
[M+HCOO]- 321.07282 177.3
[M+CH3COO]- 335.08847 199.4
[M+Na-2H]- 297.04929 158.3
[M]+ 276.07407 158.7
[M]- 276.07517 158.7
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