CID 176514731

6:2 ftsam-n-me-n-pra

Structural Information

Molecular Formula
C12H12F13NO4S
SMILES
CN(CCC(=O)O)S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H12F13NO4S/c1-26(4-2-6(27)28)31(29,30)5-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,27,28)
InChIKey
KYFUWFCEYKEQNS-UHFFFAOYSA-N
Compound name
3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.02795 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.03523 178.3
[M+Na]+ 536.01717 184.3
[M-H]- 512.02067 186.5
[M+NH4]+ 531.06177 189.4
[M+K]+ 551.99111 190.4
[M+H-H2O]+ 496.02521 169.0
[M+HCOO]- 558.02615 193.7
[M+CH3COO]- 572.04180 238.1
[M+Na-2H]- 534.00262 175.2
[M]+ 513.02740 178.2
[M]- 513.02850 178.2
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.