CID 15333596

149339-57-1

Structural Information

Molecular Formula
C11H9F13O2S
SMILES
C(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C11H9F13O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)
InChIKey
XAZKWGLYRRMFFE-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

452.01157 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.01885 183.6
[M+Na]+ 475.00079 190.2
[M-H]- 451.00429 169.3
[M+NH4]+ 470.04539 174.7
[M+K]+ 490.97473 185.8
[M+H-H2O]+ 435.00883 169.1
[M+HCOO]- 497.00977 185.4
[M+CH3COO]- 511.02542 225.9
[M+Na-2H]- 472.98624 182.9
[M]+ 452.01102 166.7
[M]- 452.01212 166.7
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.