CID 20320671

Schembl11577522

Structural Information

Molecular Formula
C21H28F17N2OS
SMILES
CC[N+](C)(C)CCCNC(=O)C(C)CSCCC(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/C21H27F17N2OS/c1-5-40(3,4)9-6-8-39-13(41)12(2)11-42-10-7-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h12H,5-11H2,1-4H3/p+1
InChIKey
ZJUHQNIHMWPGFX-UHFFFAOYSA-O
Compound name
ethyl-[3-[[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-methylpropanoyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

679.1651 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.17238 237.8
[M+Na]+ 702.15432 242.0
[M-H]- 678.15782 246.3
[M+NH4]+ 697.19892 248.4
[M+K]+ 718.12826 252.8
[M+H-H2O]+ 662.16236 220.9
[M+HCOO]- 724.16330 251.0
[M+CH3COO]- 738.17895 265.6
[M+Na-2H]- 700.13977 230.5
[M]+ 679.16455 234.0
[M]- 679.16565 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.