CID 9783

Methyl pentafluoropropionate

Structural Information

Molecular Formula

C₄H₃F₅O₂

SMILES

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

InChI

InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3

InChIKey

JMKJCPUVEMZGEC-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,3-pentafluoropropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 929
Patents: 178.00533 Da
Monoisotopic Mass: 1.8
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]+	179.012606	126.0
[M+Na]+	200.994548	135.4
[M-H]-	176.998054	120.6
[M+NH4]+	196.039153	146.1
[M+K]+	216.968488	135.2
[M+H-H2O]+	161.002590	118.4
[M+HCOO]-	223.003531	141.8
[M+CH3COO]-	237.019181	178.6
[M+Na-2H]-	198.979996	131.6
[M]+	178.00478142	120.4
[M]-	178.00587858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe