CID 53345088

11-mercaptoundecyl trifluoroacetate

Structural Information

Molecular Formula
C13H23F3O2S
SMILES
C(CCCCCOC(=O)C(F)(F)F)CCCCCS
InChI
InChI=1S/C13H23F3O2S/c14-13(15,16)12(17)18-10-8-6-4-2-1-3-5-7-9-11-19/h19H,1-11H2
InChIKey
YOZNBMSWVPXLKM-UHFFFAOYSA-N
Compound name
11-sulfanylundecyl 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

300.1371 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14438 169.0
[M+Na]+ 323.12632 173.6
[M-H]- 299.12982 164.1
[M+NH4]+ 318.17092 184.7
[M+K]+ 339.10026 170.5
[M+H-H2O]+ 283.13436 160.3
[M+HCOO]- 345.13530 180.0
[M+CH3COO]- 359.15095 203.0
[M+Na-2H]- 321.11177 166.9
[M]+ 300.13655 172.2
[M]- 300.13765 172.2
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