CID 89634572

1-(4-ethynylphenyl)-2,2,2-trifluoroethan-1-ol

Structural Information

Molecular Formula

C₁₀H₇F₃O

SMILES

C#CC1=CC=C(C=C1)C(C(F)(F)F)O

InChI

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

InChIKey

KDBTXUVLYVGRJD-UHFFFAOYSA-N

Compound name

1-(4-ethynylphenyl)-2,2,2-trifluoroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 200.0449 Da
Monoisotopic Mass: 2.4
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	147.2
[M+Na]+	223.03412	157.0
[M+NH4]+	218.07872	149.7
[M+K]+	239.00806	148.4
[M-H]-	199.03762	136.3
[M+Na-2H]-	221.01957	148.3
[M]+	200.04435	144.6
[M]-	200.04545	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe