CID 16077316

Chembl224602

Structural Information

Molecular Formula
C17H14F6O4S2
SMILES
C1=C(C=C(C(=C1F)F)F)CCS(=O)(=O)CS(=O)(=O)CCC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C17H14F6O4S2/c18-12-5-10(6-13(19)16(12)22)1-3-28(24,25)9-29(26,27)4-2-11-7-14(20)17(23)15(21)8-11/h5-8H,1-4,9H2
InChIKey
HUSVNCLSMGZUPO-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[2-[2-(3,4,5-trifluorophenyl)ethylsulfonylmethylsulfonyl]ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

460.02377 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.03105 192.1
[M+Na]+ 483.01299 202.8
[M-H]- 459.01649 191.0
[M+NH4]+ 478.05759 201.4
[M+K]+ 498.98693 194.3
[M+H-H2O]+ 443.02103 179.3
[M+HCOO]- 505.02197 196.5
[M+CH3COO]- 519.03762 228.0
[M+Na-2H]- 480.99844 189.3
[M]+ 460.02322 192.3
[M]- 460.02432 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe