CID 4670

2-heptadecanone, 1,1,1-trifluoro-

Structural Information

Molecular Formula
C17H31F3O
SMILES
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
InChIKey
MAHYXYTYTLCTQD-UHFFFAOYSA-N
Compound name
1,1,1-trifluoroheptadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

63
Patents

308.2327 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.23998 179.5
[M+Na]+ 331.22192 182.9
[M-H]- 307.22542 173.9
[M+NH4]+ 326.26652 194.5
[M+K]+ 347.19586 179.2
[M+H-H2O]+ 291.22996 170.8
[M+HCOO]- 353.23090 194.4
[M+CH3COO]- 367.24655 210.1
[M+Na-2H]- 329.20737 178.3
[M]+ 308.23215 180.8
[M]- 308.23325 180.8
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

No patent data available for this compound.