CID 137079

1559-07-5

Structural Information

Molecular Formula

C₈H₉F₇O₂

SMILES

CCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C8H9F7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3

InChIKey

YDXXJZKOOOJVEE-UHFFFAOYSA-N

Compound name

butyl 2,2,3,3,4,4,4-heptafluorobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 104
Patents: 270.04907 Da
Monoisotopic Mass: 3.8
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]+	271.05635	150.2
[M+Na]+	293.03829	158.4
[M-H]-	269.04179	141.8
[M+NH4]+	288.08289	166.3
[M+K]+	309.01223	156.8
[M+H-H2O]+	253.04633	140.5
[M+HCOO]-	315.04727	160.9
[M+CH3COO]-	329.06292	197.0
[M+Na-2H]-	291.02374	153.4
[M]+	270.04852	142.6
[M]-	270.04962	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe