CID 139594731

3-(2-(perfluorohexyl)ethanesulfonyl)propanoic acid

Structural Information

Molecular Formula
C11H9F13O4S
SMILES
C(CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C11H9F13O4S/c12-6(13,2-4-29(27,28)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
DJIXHYAJLARCOP-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

484.0014 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.00868 168.7
[M+Na]+ 506.99062 172.8
[M-H]- 482.99412 173.6
[M+NH4]+ 502.03522 177.4
[M+K]+ 522.96456 178.9
[M+H-H2O]+ 466.99866 159.0
[M+HCOO]- 528.99960 186.9
[M+CH3COO]- 543.01525 228.2
[M+Na-2H]- 504.97607 165.4
[M]+ 484.00085 169.8
[M]- 484.00195 169.8
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

No patent data available for this compound.