CID 14642904

130307-84-5

Structural Information

Molecular Formula

C₆H₅F₃O₃

SMILES

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

InChI

InChI=1S/C6H5F3O3/c1-3-5(11,4(10)12-2)6(7,8)9/h1,11H,2H3

InChIKey

BSJCWEMJCUIAEM-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.01907 Da
Monoisotopic Mass: 0.7
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]+	183.02635	131.2
[M+Na]+	205.00829	140.8
[M-H]-	181.01179	126.6
[M+NH4]+	200.05289	148.3
[M+K]+	220.98223	140.1
[M+H-H2O]+	165.01633	119.5
[M+HCOO]-	227.01727	142.6
[M+CH3COO]-	241.03292	185.0
[M+Na-2H]-	202.99374	135.7
[M]+	182.01852	122.9
[M]-	182.01962	122.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.