CID 10542652

132424-36-3

Structural Information

Molecular Formula

C₈H₇F₉O₂

SMILES

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

InChI

InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3

InChIKey

XNPUIKGMNMTLOL-UHFFFAOYSA-N

Compound name

methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 8
Patents: 306.03024 Da
Monoisotopic Mass: 3.5
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]+	307.03752	155.4
[M+Na]+	329.01946	164.0
[M-H]-	305.02296	144.9
[M+NH4]+	324.06406	169.7
[M+K]+	344.99340	162.1
[M+H-H2O]+	289.02750	144.5
[M+HCOO]-	351.02844	162.4
[M+CH3COO]-	365.04409	203.5
[M+Na-2H]-	327.00491	158.4
[M]+	306.02969	144.2
[M]-	306.03079	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe