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
2
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 179.3
[M+Na]+ 460.98512 186.2
[M-H]- 436.98862 163.0
[M+NH4]+ 456.02972 170.8
[M+K]+ 476.95906 182.0
[M+H-H2O]+ 420.99316 164.9
[M+HCOO]- 482.99410 181.9
[M+CH3COO]- 497.00975 223.2
[M+Na-2H]- 458.97057 178.9
[M]+ 437.99535 162.0
[M]- 437.99645 162.0
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