CID 162642774

2490402-62-3

Structural Information

Molecular Formula
C16H13N3O4
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)C#CCN
InChI
InChI=1S/C16H13N3O4/c17-7-1-2-9-3-4-10-11(8-9)16(23)19(15(10)22)12-5-6-13(20)18-14(12)21/h3-4,8,12H,5-7,17H2,(H,18,20,21)
InChIKey
OOXRVIUBSNTEDK-UHFFFAOYSA-N
Compound name
5-(3-aminoprop-1-ynyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0906 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 173.8
[M+Na]+ 334.07982 184.2
[M-H]- 310.08332 174.6
[M+NH4]+ 329.12442 185.5
[M+K]+ 350.05376 175.8
[M+H-H2O]+ 294.08786 159.9
[M+HCOO]- 356.08880 184.4
[M+CH3COO]- 370.10445 210.1
[M+Na-2H]- 332.06527 171.3
[M]+ 311.09005 164.0
[M]- 311.09115 164.0
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

No patent data available for this compound.