CID 139596842

[3-(2-(perfluorodecyl)ethylsulfanyl)-2-hydroxypropyl]-trimethylazanium

Structural Information

Molecular Formula
C18H19F21NOS
SMILES
C[N+](C)(C)CC(CSCCC(C(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)(F)F)(F)F)O
InChI
InChI=1S/C18H19F21NOS/c1-40(2,3)6-8(41)7-42-5-4-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8,41H,4-7H2,1-3H3/q+1
InChIKey
QVLDZGBSRSYNFI-UHFFFAOYSA-N
Compound name
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-2-hydroxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.0852 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.09248 230.0
[M+Na]+ 719.07442 231.7
[M-H]- 695.07792 238.5
[M+NH4]+ 714.11902 239.8
[M+K]+ 735.04836 244.7
[M+H-H2O]+ 679.08246 211.9
[M+HCOO]- 741.08340 245.5
[M+CH3COO]- 755.09905 261.6
[M+Na-2H]- 717.05987 224.7
[M]+ 696.08465 227.7
[M]- 696.08575 227.7
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.