CID 139594598

3-[[2-[(perfluorodecyl)ethylthio]acetyl]amino]-n,n,n-trimethyl-1-propanaminium

Structural Information

Molecular Formula
C20H22F21N2OS
SMILES
C[N+](C)(C)CCCNC(=O)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
InChI
InChI=1S/C20H21F21N2OS/c1-43(2,3)7-4-6-42-10(44)9-45-8-5-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h4-9H2,1-3H3/p+1
InChIKey
CQSCGACVKBDGKN-UHFFFAOYSA-O
Compound name
3-[[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)acetyl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

737.11176 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.11904 237.6
[M+Na]+ 760.10098 240.7
[M-H]- 736.10448 248.0
[M+NH4]+ 755.14558 248.5
[M+K]+ 776.07492 253.3
[M+H-H2O]+ 720.10902 219.5
[M+HCOO]- 782.10996 252.9
[M+CH3COO]- 796.12561 269.7
[M+Na-2H]- 758.08643 232.2
[M]+ 737.11121 234.0
[M]- 737.11231 234.0
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.