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]+ 325.04888 170.2
[M+Na]+ 347.03082 176.3
[M-H]- 323.03432 178.2
[M+NH4]+ 342.07542 183.5
[M+K]+ 363.00476 170.4
[M+H-H2O]+ 307.03886 167.8
[M+HCOO]- 369.03980 190.3
[M+CH3COO]- 383.05545 197.3
[M+Na-2H]- 345.01627 176.1
[M]+ 324.04105 172.7
[M]- 324.04215 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.