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]+ 312.097876 173.8
[M+Na]+ 334.079818 184.2
[M-H]- 310.083324 174.6
[M+NH4]+ 329.124423 185.5
[M+K]+ 350.053758 175.8
[M+H-H2O]+ 294.087860 159.9
[M+HCOO]- 356.088801 184.4
[M+CH3COO]- 370.104451 210.1
[M+Na-2H]- 332.065266 171.3
[M]+ 311.09005142 164.0
[M]- 311.09114858 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.