CID 111904

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

Structural Information

Molecular Formula
C12H12F13NO4S
SMILES
CCN(CC(=O)OCC)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/C12H12F13NO4S/c1-3-26(5-6(27)30-4-2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-5H2,1-2H3
InChIKey
CTKLJYAZSQZYAO-UHFFFAOYSA-N
Compound name
ethyl 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

513.02795 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.03523 180.9
[M+Na]+ 536.01717 187.8
[M-H]- 512.02067 189.6
[M+NH4]+ 531.06177 194.1
[M+K]+ 551.99111 193.8
[M+H-H2O]+ 496.02521 172.7
[M+HCOO]- 558.02615 197.8
[M+CH3COO]- 572.04180 239.7
[M+Na-2H]- 534.00262 178.3
[M]+ 513.02740 181.9
[M]- 513.02850 181.9
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.