CID 14619019

123708-11-2

Structural Information

Molecular Formula
C10H7F13O2S
SMILES
C(CSCC(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H7F13O2S/c11-5(12,1-2-26-3-4(24)25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1-3H2,(H,24,25)
InChIKey
BSZHCWIIUVTLCY-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

437.9959 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.00318 182.1
[M+Na]+ 460.98512 181.8
[M+NH4]+ 456.02972 181.1
[M+K]+ 476.95906 180.4
[M-H]- 436.98862 177.4
[M+Na-2H]- 458.97057 180.0
[M]+ 437.99535 180.6
[M]- 437.99645 180.6
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