CID 10309482

Avx-001

Structural Information

Molecular Formula
C21H29F3OS
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(=O)C(F)(F)F
InChI
InChI=1S/C21H29F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKey
RBPYIYOPSGHFQG-IIFHDYRKSA-N
Compound name
1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

98
Patents

386.18912 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19640 202.6
[M+Na]+ 409.17834 206.4
[M+NH4]+ 404.22294 204.5
[M+K]+ 425.15228 196.5
[M-H]- 385.18184 195.5
[M+Na-2H]- 407.16379 198.9
[M]+ 386.18857 200.9
[M]- 386.18967 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe