CID 100796

68123-33-1

Structural Information

Molecular Formula
C12H10N2O6
SMILES
C1CC(=O)N(C1=O)OC(=O)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O6/c15-10-5-6-11(16)13(10)20-12(17)7-8-1-3-9(4-2-8)14(18)19/h1-4H,5-7H2
InChIKey
JUEAHIVORWVODA-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

278.0539 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06118 158.0
[M+Na]+ 301.04312 168.5
[M+NH4]+ 296.08772 163.1
[M+K]+ 317.01706 169.2
[M-H]- 277.04662 159.5
[M+Na-2H]- 299.02857 161.7
[M]+ 278.05335 159.3
[M]- 278.05445 159.3
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