CID 101592099

158658-62-9

Structural Information

Molecular Formula
C21H20F17N2O3S
SMILES
C[N+](C)(C)CCCNS(=O)(=O)C1=CC=C(C=C1)OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
InChI
InChI=1S/C21H20F17N2O3S/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(17(24,25)26)13(15(22,18(27,28)29)19(30,31)32)16(23,20(33,34)35)21(36,37)38/h5-8,39H,4,9-10H2,1-3H3/q+1
InChIKey
SLAXLXHCVFPCAS-UHFFFAOYSA-N
Compound name
3-[[4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxyphenyl]sulfonylamino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.09235 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.09963 156.1
[M+Na]+ 726.08157 156.3
[M+NH4]+ 721.12617 156.4
[M+K]+ 742.05551 156.4
[M-H]- 702.08507 156.1
[M+Na-2H]- 724.06702 155.9
[M]+ 703.09180 156.2
[M]- 703.09290 156.2
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.