CID 101883966

2-[2-(perfluorooctyl)ethylsulfanyl]acetic acid

Structural Information

Molecular Formula
C12H7F17O2S
SMILES
C(CSCC(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F17O2S/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H2,(H,30,31)
InChIKey
XUSAHPQPYNQVNZ-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

537.9895 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.99678 178.8
[M+Na]+ 560.97872 181.9
[M-H]- 536.98222 182.5
[M+NH4]+ 556.02332 186.6
[M+K]+ 576.95266 191.4
[M+H-H2O]+ 520.98676 167.6
[M+HCOO]- 582.98770 194.8
[M+CH3COO]- 597.00335 239.6
[M+Na-2H]- 558.96417 175.7
[M]+ 537.98895 178.1
[M]- 537.99005 178.1
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

patents stripe