CID 45051485

39272-74-7

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O6S/c1-9(16)14-10-2-5-12(6-3-10)22(19,20)8-11-4-7-13(21-11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKey
MGRBONNWALKINO-UHFFFAOYSA-N
Compound name
N-[4-[(5-nitrofuran-2-yl)methylsulfonyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0416 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.048876 170.2
[M+Na]+ 347.030818 176.3
[M-H]- 323.034324 178.2
[M+NH4]+ 342.075423 183.5
[M+K]+ 363.004758 170.4
[M+H-H2O]+ 307.038860 167.8
[M+HCOO]- 369.039801 190.3
[M+CH3COO]- 383.055451 197.3
[M+Na-2H]- 345.016266 176.1
[M]+ 324.04105142 172.7
[M]- 324.04214858 172.7
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.