CID 71771973

N-methylsulfonyl nimesulide

Structural Information

Molecular Formula
C14H14N2O7S2
SMILES
CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)C
InChI
InChI=1S/C14H14N2O7S2/c1-24(19,20)16(25(2,21)22)13-9-8-11(15(17)18)10-14(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKey
DGTALLPFLVLCNQ-UHFFFAOYSA-N
Compound name
N-methylsulfonyl-N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.02423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.03151 176.6
[M+Na]+ 409.01345 186.6
[M+NH4]+ 404.05805 181.4
[M+K]+ 424.98739 183.0
[M-H]- 385.01695 178.9
[M+Na-2H]- 406.99890 183.0
[M]+ 386.02368 179.2
[M]- 386.02478 179.2
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.