CID 101007591

3-[2-(perfluorobutyl)ethylsulfanyl]propionic acid

Structural Information

Molecular Formula
C9H9F9O2S
SMILES
C(CSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C9H9F9O2S/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18/h1-4H2,(H,19,20)
InChIKey
LJOPBCYYNFOVFB-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

352.01794 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02522 164.4
[M+Na]+ 375.00716 171.2
[M-H]- 351.01066 151.8
[M+NH4]+ 370.05176 176.3
[M+K]+ 390.98110 167.3
[M+H-H2O]+ 335.01520 152.6
[M+HCOO]- 397.01614 164.6
[M+CH3COO]- 411.03179 207.9
[M+Na-2H]- 372.99261 164.0
[M]+ 352.01739 154.1
[M]- 352.01849 154.1
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.