CID 3086687

Brn 4764478

Structural Information

Molecular Formula
C13H13ClF3NO4S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C13H13ClF3NO4S/c1-2-22-12-6-5-11(19)18(12)23(20,21)8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,12H,2,5-6H2,1H3
InChIKey
SODWMIQNZDGMDF-UHFFFAOYSA-N
Compound name
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0206 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02788 175.9
[M+Na]+ 394.00982 186.3
[M-H]- 370.01332 178.4
[M+NH4]+ 389.05442 190.4
[M+K]+ 409.98376 181.0
[M+H-H2O]+ 354.01786 168.2
[M+HCOO]- 416.01880 182.7
[M+CH3COO]- 430.03445 208.4
[M+Na-2H]- 391.99527 175.0
[M]+ 371.02005 178.3
[M]- 371.02115 178.3
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.