CID 54479698

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid

Structural Information

Molecular Formula
C11H6F17NO4S
SMILES
C(CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C11H6F17NO4S/c12-4(13,6(16,17)8(20,21)10(24,25)26)5(14,15)7(18,19)9(22,23)11(27,28)34(32,33)29-2-1-3(30)31/h29H,1-2H2,(H,30,31)
InChIKey
XODISSAMZUDOQA-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

570.9746 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.98188 175.9
[M+Na]+ 593.96382 179.8
[M-H]- 569.96732 186.0
[M+NH4]+ 589.00842 185.8
[M+K]+ 609.93776 188.6
[M+H-H2O]+ 553.97186 163.1
[M+HCOO]- 615.97280 192.4
[M+CH3COO]- 629.98845 243.3
[M+Na-2H]- 591.94927 173.8
[M]+ 570.97405 174.8
[M]- 570.97515 174.8
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.