CID 537298

Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate

Structural Information

Molecular Formula
C22H37F7O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H37F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h2-18H2,1H3
InChIKey
ABJHYFXBHBSPMK-UHFFFAOYSA-N
Compound name
octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

466.2682 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.27548 198.1
[M+Na]+ 489.25742 204.8
[M-H]- 465.26092 191.3
[M+NH4]+ 484.30202 202.0
[M+K]+ 505.23136 207.2
[M+H-H2O]+ 449.26546 203.1
[M+HCOO]- 511.26640 212.4
[M+CH3COO]- 525.28205 237.5
[M+Na-2H]- 487.24287 211.4
[M]+ 466.26765 197.2
[M]- 466.26875 197.2
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