CID 170131

3-(carboxymethyl(perfluorohexylsulfonyl)amino)-n,n,n-trimethylpropanaminium

Structural Information

Molecular Formula
C14H18F13N2O4S
SMILES
C[N+](C)(C)CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3/p+1
InChIKey
PHLQZHXBMDKUNG-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

557.07794 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.08522 202.8
[M+Na]+ 580.06716 208.7
[M-H]- 556.07066 215.0
[M+NH4]+ 575.11176 215.3
[M+K]+ 596.04110 214.3
[M+H-H2O]+ 540.07520 187.8
[M+HCOO]- 602.07614 220.1
[M+CH3COO]- 616.09179 243.1
[M+Na-2H]- 578.05261 198.1
[M]+ 557.07739 201.4
[M]- 557.07849 201.4
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.