CID 67741

Methyl heptafluorobutyrate

Structural Information

Molecular Formula

C₅H₃F₇O₂

SMILES

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

InChI

InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3

InChIKey

MRPUVAKBXDBGJQ-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,4-heptafluorobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 824
Patents: 228.00212 Da
Monoisotopic Mass: 2.6
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]+	229.00940	135.7
[M+Na]+	250.99134	145.1
[M-H]-	226.99484	127.9
[M+NH4]+	246.03594	153.5
[M+K]+	266.96528	144.3
[M+H-H2O]+	210.99938	126.7
[M+HCOO]-	273.00032	147.4
[M+CH3COO]-	287.01597	188.1
[M+Na-2H]-	248.97679	140.5
[M]+	228.00157	127.1
[M]-	228.00267	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe