CID 74934599

Trimethyl-[3-[[4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxyphenyl]sulfonylamino]butan-2-yl]azanium

Structural Information

Molecular Formula
C23H22F19N2O3S
SMILES
CC(C(C)[N+](C)(C)C)NS(=O)(=O)C1=CC=C(C=C1)OC(=C(C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H22F19N2O3S/c1-10(11(2)44(3,4)5)43-48(45,46)13-8-6-12(7-9-13)47-15(18(27,28)29)14(17(24,25)26)16(21(34,35)36,19(30,31)22(37,38)39)20(32,33)23(40,41)42/h6-11,43H,1-5H3/q+1
InChIKey
BMKHDZBXXPDLFZ-UHFFFAOYSA-N
Compound name
trimethyl-[3-[[4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxyphenyl]sulfonylamino]butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.1048 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.11208 240.6
[M+Na]+ 790.09402 247.2
[M-H]- 766.09752 256.3
[M+NH4]+ 785.13862 256.5
[M+K]+ 806.06796 256.8
[M+H-H2O]+ 750.10206 225.5
[M+HCOO]- 812.10300 254.9
[M+CH3COO]- 826.11865 270.6
[M+Na-2H]- 788.07947 236.0
[M]+ 767.10425 237.2
[M]- 767.10535 237.2
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.