CID 67824

Methyl perfluorooctanoate

Structural Information

Molecular Formula

C₉H₃F₁₅O₂

SMILES

COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3

InChIKey

XOCNYZFAMHDXJK-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 569
Patents: 427.98935 Da
Monoisotopic Mass: 5.3
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]+	428.99663	155.1
[M+Na]+	450.97857	162.2
[M-H]-	426.98207	161.7
[M+NH4]+	446.02317	165.0
[M+K]+	466.95251	167.7
[M+H-H2O]+	410.98661	164.3
[M+HCOO]-	472.98755	175.3
[M+CH3COO]-	487.00320	225.2
[M+Na-2H]-	448.96402	181.1
[M]+	427.98880	154.7
[M]-	427.98990	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe