CID 72830

2-(2,5-dioxo-3-pyrrolidinyl)-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C12H8N2O4
SMILES
C1C(C(=O)NC1=O)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C12H8N2O4/c15-9-5-8(10(16)13-9)14-11(17)6-3-1-2-4-7(6)12(14)18/h1-4,8H,5H2,(H,13,15,16)
InChIKey
VSNMIAXOGBPRIQ-UHFFFAOYSA-N
Compound name
2-(2,5-dioxopyrrolidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

93
Patents

244.0484 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05568 150.8
[M+Na]+ 267.03762 161.1
[M-H]- 243.04112 155.5
[M+NH4]+ 262.08222 169.5
[M+K]+ 283.01156 156.9
[M+H-H2O]+ 227.04566 144.6
[M+HCOO]- 289.04660 170.2
[M+CH3COO]- 303.06225 188.9
[M+Na-2H]- 265.02307 150.8
[M]+ 244.04785 149.4
[M]- 244.04895 149.4
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