CID 111905

Glycine, n-ethyl-n-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)sulfonyl)-, ethyl ester

Structural Information

Molecular Formula
C13H12F15NO4S
SMILES
CCN(CC(=O)OCC)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H12F15NO4S/c1-3-29(5-6(30)33-4-2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3-5H2,1-2H3
InChIKey
SGKAKWJMQQSXDU-UHFFFAOYSA-N
Compound name
ethyl 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

563.0248 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.03208 187.6
[M+Na]+ 586.01402 193.8
[M-H]- 562.01752 197.7
[M+NH4]+ 581.05862 201.7
[M+K]+ 601.98796 201.9
[M+H-H2O]+ 546.02206 178.0
[M+HCOO]- 608.02300 204.1
[M+CH3COO]- 622.03865 247.4
[M+Na-2H]- 583.99947 185.2
[M]+ 563.02425 188.5
[M]- 563.02535 188.5
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.