CID 138394441

N-betaine propyl perfluorononane amide

Structural Information

Molecular Formula
C16H16F17N2O3
SMILES
C[N+](C)(CCCNC(=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)CC(=O)O
InChI
InChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)/p+1
InChIKey
BVWINCKFYGZCTM-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

607.0889 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.09618 207.0
[M+Na]+ 630.07812 212.8
[M-H]- 606.08162 221.4
[M+NH4]+ 625.12272 218.4
[M+K]+ 646.05206 220.6
[M+H-H2O]+ 590.08616 190.4
[M+HCOO]- 652.08710 222.5
[M+CH3COO]- 666.10275 251.2
[M+Na-2H]- 628.06357 203.2
[M]+ 607.08835 201.3
[M]- 607.08945 201.3
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.