CID 5280436

Aacocf3

Structural Information

Molecular Formula
C21H31F3O
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChI
InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
PLWROONZUDKYKG-DOFZRALJSA-N
Compound name
(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

256
References

512
Patents

356.2327 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.23998 191.2
[M+Na]+ 379.22192 194.5
[M-H]- 355.22542 185.2
[M+NH4]+ 374.26652 204.2
[M+K]+ 395.19586 187.3
[M+H-H2O]+ 339.22996 182.2
[M+HCOO]- 401.23090 205.6
[M+CH3COO]- 415.24655 215.8
[M+Na-2H]- 377.20737 188.1
[M]+ 356.23215 190.9
[M]- 356.23325 190.9
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