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]+ 261.086976 154.3
[M+Na]+ 283.068918 161.5
[M-H]- 259.072424 161.5
[M+NH4]+ 278.113523 170.0
[M+K]+ 299.042858 155.3
[M+H-H2O]+ 243.076960 151.2
[M+HCOO]- 305.077901 175.9
[M+CH3COO]- 319.093551 188.3
[M+Na-2H]- 281.054366 161.6
[M]+ 260.07915142 152.7
[M]- 260.08024858 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.