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

2
Annotation Hits: 6
References: 129
Patents: 377.99255 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.99983	179.3
[M+Na]+	400.98177	179.3
[M+NH4]+	396.02637	178.4
[M+K]+	416.95571	178.1
[M-H]-	376.98527	174.7
[M+Na-2H]-	398.96722	177.4
[M]+	377.99200	177.8
[M]-	377.99310	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe