CID 110053

68318-36-5

Structural Information

Molecular Formula
C16H18F17N2O4S
SMILES
C[N+](C)(C)CCCN(CC(=O)O)S(=O)(=O)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/C16H17F17N2O4S/c1-35(2,3)6-4-5-34(7-8(36)37)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h4-7H2,1-3H3/p+1
InChIKey
HBCIQEOSBTUVDJ-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.0716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.07888 155.9
[M+Na]+ 680.06082 156.0
[M+NH4]+ 675.10542 156.1
[M+K]+ 696.03476 156.1
[M-H]- 656.06432 155.8
[M+Na-2H]- 678.04627 155.7
[M]+ 657.07105 155.9
[M]- 657.07215 155.9
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.