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]+ 550.01638 181.2
[M+Na]+ 571.99832 186.7
[M-H]- 548.00182 191.1
[M+NH4]+ 567.04292 193.4
[M+K]+ 587.97226 194.6
[M+H-H2O]+ 532.00636 170.7
[M+HCOO]- 594.00730 196.7
[M+CH3COO]- 608.02295 243.3
[M+Na-2H]- 569.98377 178.8
[M]+ 549.00855 181.1
[M]- 549.00965 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.