CID 16077314

Chembl439018

Structural Information

Molecular Formula
C17H10F6O4S2
SMILES
C1=C(C=C(C(=C1F)F)F)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C17H10F6O4S2/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/h1-8H,9H2/b3-1+,4-2+
InChIKey
TXPAMWKPVOVSMS-ZPUQHVIOSA-N
Compound name
1,2,3-trifluoro-5-[(E)-2-[[(E)-2-(3,4,5-trifluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

455.99246 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.99974 190.9
[M+Na]+ 478.98168 202.3
[M-H]- 454.98518 189.9
[M+NH4]+ 474.02628 200.3
[M+K]+ 494.95562 192.6
[M+H-H2O]+ 438.98972 178.4
[M+HCOO]- 500.99066 195.7
[M+CH3COO]- 515.00631 225.2
[M+Na-2H]- 476.96713 188.0
[M]+ 455.99191 189.6
[M]- 455.99301 189.6
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