CID 11471781

3-(4-nitro-1-oxo-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione

Structural Information

Molecular Formula
C13H11N3O5
SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)
InChIKey
JKPJLYIGKKDZDT-UHFFFAOYSA-N
Compound name
3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

344
Patents

289.0699 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07718 161.5
[M+Na]+ 312.05912 168.1
[M-H]- 288.06262 165.3
[M+NH4]+ 307.10372 175.2
[M+K]+ 328.03306 159.9
[M+H-H2O]+ 272.06716 158.2
[M+HCOO]- 334.06810 178.8
[M+CH3COO]- 348.08375 191.8
[M+Na-2H]- 310.04457 165.1
[M]+ 289.06935 155.8
[M]- 289.07045 155.8
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