CID 138395003

Perfluoro-4-(2-sulfoethoxy)pentanoic acid

Structural Information

Molecular Formula
C7H2F12O6S
SMILES
C(=O)(C(C(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)(F)F)O
InChI
InChI=1S/C7H2F12O6S/c8-2(9,1(20)21)3(10,11)4(12,5(13,14)15)25-6(16,17)7(18,19)26(22,23)24/h(H,20,21)(H,22,23,24)
InChIKey
YUYCXNZTHZPUGS-UHFFFAOYSA-N
Compound name
2,2,3,3,4,5,5,5-octafluoro-4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

441.93805 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.94533 152.8
[M+Na]+ 464.92727 155.7
[M-H]- 440.93077 159.8
[M+NH4]+ 459.97187 160.8
[M+K]+ 480.90121 160.0
[M+H-H2O]+ 424.93531 142.7
[M+HCOO]- 486.93625 171.3
[M+CH3COO]- 500.95190 216.5
[M+Na-2H]- 462.91272 150.1
[M]+ 441.93750 154.2
[M]- 441.93860 154.2
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