CID 129316451

2074732-95-7

Structural Information

Molecular Formula
C12H11F3O2S
SMILES
C1CC2(C1C2)S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C12H11F3O2S/c13-12(14,15)8-1-3-10(4-2-8)18(16,17)11-6-5-9(11)7-11/h1-4,9H,5-7H2
InChIKey
KAKTWVYNDZQZCE-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)phenyl]sulfonylbicyclo[2.1.0]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04318 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05046 147.9
[M+Na]+ 299.03240 156.8
[M-H]- 275.03590 152.1
[M+NH4]+ 294.07700 156.4
[M+K]+ 315.00634 156.0
[M+H-H2O]+ 259.04044 135.5
[M+HCOO]- 321.04138 159.1
[M+CH3COO]- 335.05703 199.3
[M+Na-2H]- 297.01785 153.8
[M]+ 276.04263 157.8
[M]- 276.04373 157.8
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.