CID 11240589

70577-95-6

Structural Information

Molecular Formula

C₅H₃F₃O₂

SMILES

COC(=O)C#CC(F)(F)F

InChI

InChI=1S/C5H3F3O2/c1-10-4(9)2-3-5(6,7)8/h1H3

InChIKey

QRIDXWUOPRURFC-UHFFFAOYSA-N

Compound name

methyl 4,4,4-trifluorobut-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 48
Patents: 152.00851 Da
Monoisotopic Mass: 1.6
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]+	153.01579	121.0
[M+Na]+	174.99773	131.3
[M-H]-	151.00123	117.5
[M+NH4]+	170.04233	139.9
[M+K]+	190.97167	130.6
[M+H-H2O]+	135.00577	108.9
[M+HCOO]-	197.00671	135.3
[M+CH3COO]-	211.02236	182.0
[M+Na-2H]-	172.98318	126.0
[M]+	152.00796	113.4
[M]-	152.00906	113.4

Literature stripe

literature stripe

Patent stripe

patents stripe