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

2
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

literature stripe

Patent stripe

patents stripe