CID 162396587

Dtxsid501032556

Structural Information

Molecular Formula
C12H10F15NO4S
SMILES
CCCN(CC(=O)O)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/C12H10F15NO4S/c1-2-3-28(4-5(29)30)33(31,32)12(26,27)10(21,22)8(17,18)6(13,14)7(15,16)9(19,20)11(23,24)25/h2-4H2,1H3,(H,29,30)
InChIKey
CJAQJWLCBZATQI-UHFFFAOYSA-N
Compound name
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(propyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.0091 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.016376 181.2
[M+Na]+ 571.998318 186.7
[M-H]- 548.001824 191.1
[M+NH4]+ 567.042923 193.4
[M+K]+ 587.972258 194.6
[M+H-H2O]+ 532.006360 170.7
[M+HCOO]- 594.007301 196.7
[M+CH3COO]- 608.022951 243.3
[M+Na-2H]- 569.983766 178.8
[M]+ 549.00855142 181.1
[M]- 549.00964858 181.1
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.