CID 42025

56879-65-3

Structural Information

Molecular Formula
C13H12N2O4
SMILES
C1CCN(C1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O4/c16-13-12(15(17)18)11(14-7-3-4-8-14)9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2
InChIKey
ADBXTULQWMWTBQ-UHFFFAOYSA-N
Compound name
3-nitro-4-pyrrolidin-1-ylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

260.0797 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08698 154.3
[M+Na]+ 283.06892 161.5
[M-H]- 259.07242 161.5
[M+NH4]+ 278.11352 170.0
[M+K]+ 299.04286 155.3
[M+H-H2O]+ 243.07696 151.2
[M+HCOO]- 305.07790 175.9
[M+CH3COO]- 319.09355 188.3
[M+Na-2H]- 281.05437 161.6
[M]+ 260.07915 152.7
[M]- 260.08025 152.7
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.