CID 49767468

2-(4-methylsulfonylphenyl)-1-(5-nitro-2-furyl)ethanone

Structural Information

Molecular Formula
C13H11NO6S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO6S/c1-21(18,19)10-4-2-9(3-5-10)8-11(15)12-6-7-13(20-12)14(16)17/h2-7H,8H2,1H3
InChIKey
LMGSQNKCYRXAPZ-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonylphenyl)-1-(5-nitrofuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.0307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.03798 167.0
[M+Na]+ 332.01992 174.2
[M-H]- 308.02342 175.3
[M+NH4]+ 327.06452 181.4
[M+K]+ 347.99386 168.5
[M+H-H2O]+ 292.02796 165.3
[M+HCOO]- 354.02890 186.2
[M+CH3COO]- 368.04455 193.1
[M+Na-2H]- 330.00537 172.1
[M]+ 309.03015 170.5
[M]- 309.03125 170.5
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.