CID 134589517

2229976-18-3

Structural Information

Molecular Formula
C16H16N2O5
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C=CC=C3C2=O)CCC(=O)O
InChI
InChI=1S/C16H16N2O5/c19-13-6-5-12(15(22)17-13)18-8-11-9(4-7-14(20)21)2-1-3-10(11)16(18)23/h1-3,12H,4-8H2,(H,20,21)(H,17,19,22)
InChIKey
HCRHUBHUCKNBOP-UHFFFAOYSA-N
Compound name
3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

316.10593 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.113206 171.2
[M+Na]+ 339.095148 177.9
[M-H]- 315.098654 173.3
[M+NH4]+ 334.139753 184.1
[M+K]+ 355.069088 173.1
[M+H-H2O]+ 299.103190 163.6
[M+HCOO]- 361.104131 184.5
[M+CH3COO]- 375.119781 202.2
[M+Na-2H]- 337.080596 169.5
[M]+ 316.10538142 167.9
[M]- 316.10647858 167.9
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

patents stripe