CID 139597024

Pfsmbta n=6

Structural Information

Molecular Formula
C13H16F13N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C13H15F13N2O4S/c1-28(2,6-7(29)30)5-3-4-27-33(31,32)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,3-6H2,1-2H3/p+1
InChIKey
SALFKFAUHVWLMP-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.0623 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.06958 195.2
[M+Na]+ 566.05152 199.9
[M-H]- 542.05502 205.8
[M+NH4]+ 561.09612 204.4
[M+K]+ 582.02546 204.8
[M+H-H2O]+ 526.05956 178.8
[M+HCOO]- 588.06050 213.6
[M+CH3COO]- 602.07615 237.8
[M+Na-2H]- 564.03697 190.0
[M]+ 543.06175 192.6
[M]- 543.06285 192.6
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.