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

literature stripe

Patent stripe

patents stripe