CID 5278743

Chembl363585

Structural Information

Molecular Formula
C17H13N3O6
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O6/c21-15-13-3-1-2-4-14(13)16(22)19(15)9-10-26-17(23)18-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H,18,23)
InChIKey
QJVNNCYAELTOME-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.08044 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08772 177.2
[M+Na]+ 378.06966 182.9
[M-H]- 354.07316 183.8
[M+NH4]+ 373.11426 189.6
[M+K]+ 394.04360 175.7
[M+H-H2O]+ 338.07770 173.0
[M+HCOO]- 400.07864 200.3
[M+CH3COO]- 414.09429 207.8
[M+Na-2H]- 376.05511 182.4
[M]+ 355.07989 177.8
[M]- 355.08099 177.8
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

No patent data available for this compound.