CID 21789882

2(3h)-furanone, 4,5-dihydro-4-acetyl-5-(p-nitrophenyl)-, (e)-

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11NO5/c1-7(14)10-6-11(15)18-12(10)8-2-4-9(5-3-8)13(16)17/h2-5,10,12H,6H2,1H3/t10-,12-/m1/s1
InChIKey
UVFLRCYMRIUNDC-ZYHUDNBSSA-N
Compound name
(4S,5S)-4-acetyl-5-(4-nitrophenyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.06372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.070996 152.7
[M+Na]+ 272.052938 159.3
[M-H]- 248.056444 160.5
[M+NH4]+ 267.097543 169.3
[M+K]+ 288.026878 154.5
[M+H-H2O]+ 232.060980 151.2
[M+HCOO]- 294.061921 175.7
[M+CH3COO]- 308.077571 186.7
[M+Na-2H]- 270.038386 156.8
[M]+ 249.06317142 151.7
[M]- 249.06426858 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.