CID 526471

Methyl perfluoroheptanoate

Structural Information

Molecular Formula
C8H3F13O2
SMILES
COC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
InChIKey
JHROQORAJUWVCD-UHFFFAOYSA-N
Compound name
methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

138
Patents

377.99255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.99983 167.1
[M+Na]+ 400.98177 176.5
[M-H]- 376.98527 153.3
[M+NH4]+ 396.02637 156.8
[M+K]+ 416.95571 174.3
[M+H-H2O]+ 360.98981 154.1
[M+HCOO]- 422.99075 168.6
[M+CH3COO]- 437.00640 216.4
[M+Na-2H]- 398.96722 170.2
[M]+ 377.99200 148.5
[M]- 377.99310 148.5
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