CID 2734575

99727-20-5

Structural Information

Molecular Formula

C₁₀H₇F₃O

SMILES

C#CC(C1=CC=CC=C1)(C(F)(F)F)O

InChI

InChI=1S/C10H7F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h1,3-7,14H

InChIKey

WWIJKFJKIOQDKI-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 200.0449 Da
Monoisotopic Mass: 2.3
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]+	201.05218	148.9
[M+Na]+	223.03412	158.3
[M+NH4]+	218.07872	151.2
[M+K]+	239.00806	149.9
[M-H]-	199.03762	137.6
[M+Na-2H]-	221.01957	150.2
[M]+	200.04435	146.2
[M]-	200.04545	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe