CID 3068265

4-acetyl-5-(3-nitrophenyl)oxolan-2-one

Structural Information

Molecular Formula
C12H11NO5
SMILES
CC(=O)C1CC(=O)OC1C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11NO5/c1-7(14)10-6-11(15)18-12(10)8-3-2-4-9(5-8)13(16)17/h2-5,10,12H,6H2,1H3
InChIKey
KWSKXIQOBYNNLM-UHFFFAOYSA-N
Compound name
4-acetyl-5-(3-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]+ 250.07100 152.7
[M+Na]+ 272.05294 159.3
[M-H]- 248.05644 160.5
[M+NH4]+ 267.09754 169.3
[M+K]+ 288.02688 154.5
[M+H-H2O]+ 232.06098 151.2
[M+HCOO]- 294.06192 175.7
[M+CH3COO]- 308.07757 186.7
[M+Na-2H]- 270.03839 156.8
[M]+ 249.06317 151.7
[M]- 249.06427 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.