CID 3066890

Brn 4768498

Structural Information

Molecular Formula
C14H13F6NO4S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H13F6NO4S/c1-2-25-12-4-3-11(22)21(12)26(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,12H,2-4H2,1H3
InChIKey
RRMCQEBYHAGNLC-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.04694 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05422 182.7
[M+Na]+ 428.03616 192.3
[M-H]- 404.03966 181.0
[M+NH4]+ 423.08076 194.6
[M+K]+ 444.01010 187.8
[M+H-H2O]+ 388.04420 171.9
[M+HCOO]- 450.04514 188.9
[M+CH3COO]- 464.06079 215.9
[M+Na-2H]- 426.02161 181.5
[M]+ 405.04639 179.0
[M]- 405.04749 179.0
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.