CID 12859854

1-(5-nitro-2-furyl)-2-(phenylsulfonyl)ethanone

Structural Information

Molecular Formula
C12H9NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6S/c14-10(11-6-7-12(19-11)13(15)16)8-20(17,18)9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
FULRUFPWLALPFG-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-1-(5-nitrofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.01505 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.02233 162.9
[M+Na]+ 318.00427 169.8
[M-H]- 294.00777 171.1
[M+NH4]+ 313.04887 177.6
[M+K]+ 333.97821 164.2
[M+H-H2O]+ 278.01231 161.1
[M+HCOO]- 340.01325 182.6
[M+CH3COO]- 354.02890 188.9
[M+Na-2H]- 315.98972 169.0
[M]+ 295.01450 165.7
[M]- 295.01560 165.7
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.