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

91
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

literature stripe

Patent stripe

patents stripe