CID 3086714

Brn 4762574

Structural Information

Molecular Formula
C13H14F3NO4S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H14F3NO4S/c1-2-21-12-8-7-11(18)17(12)22(19,20)10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,2,7-8H2,1H3
InChIKey
JETMQKOOOSDGSJ-UHFFFAOYSA-N
Compound name
5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05957 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06685 170.9
[M+Na]+ 360.04879 179.9
[M-H]- 336.05229 172.8
[M+NH4]+ 355.09339 185.6
[M+K]+ 376.02273 176.1
[M+H-H2O]+ 320.05683 162.3
[M+HCOO]- 382.05777 182.3
[M+CH3COO]- 396.07342 203.6
[M+Na-2H]- 358.03424 170.8
[M]+ 337.05902 170.9
[M]- 337.06012 170.9
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.