CID 138394924

3-[[[4-[(heptadecafluorononenyl)oxy]phenyl]sulfonyl]amino]-n,n,n-trimethyl-1-propanaminium, iodide

Structural Information

Molecular Formula
C21H20F17N2O3S
SMILES
C[N+](C)(C)CCCNS(=O)(=O)C1=CC=C(C=C1)OC(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)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(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-8,39H,4,9-10H2,1-3H3/q+1
InChIKey
ORLRRCQUSAQRKZ-UHFFFAOYSA-N
Compound name
3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

703.09235 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.09963 223.0
[M+Na]+ 726.08157 229.6
[M-H]- 702.08507 235.1
[M+NH4]+ 721.12617 235.9
[M+K]+ 742.05551 236.7
[M+H-H2O]+ 686.08961 207.9
[M+HCOO]- 748.09055 242.0
[M+CH3COO]- 762.10620 264.3
[M+Na-2H]- 724.06702 218.0
[M]+ 703.09180 219.6
[M]- 703.09290 219.6
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.