CID 101592099

Dtxsid501020692

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
2
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 224.4
[M+Na]+ 726.08157 231.2
[M-H]- 702.08507 236.9
[M+NH4]+ 721.12617 237.4
[M+K]+ 742.05551 237.9
[M+H-H2O]+ 686.08961 209.3
[M+HCOO]- 748.09055 243.8
[M+CH3COO]- 762.10620 262.1
[M+Na-2H]- 724.06702 219.4
[M]+ 703.09180 220.8
[M]- 703.09290 220.8
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.