CID 2777404

3-(trifluoromethyl)benzhydrol

Structural Information

Molecular Formula

C₁₄H₁₁F₃O

SMILES

C1=CC=C(C=C1)C(C2=CC(=CC=C2)C(F)(F)F)O

InChI

InChI=1S/C14H11F3O/c15-14(16,17)12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,13,18H

InChIKey

KRMIEGLFYDWJOT-UHFFFAOYSA-N

Compound name

phenyl-[3-(trifluoromethyl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 63
Patents: 252.0762 Da
Monoisotopic Mass: 3.6
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]+	253.083476	152.4
[M+Na]+	275.065418	159.9
[M-H]-	251.068924	153.9
[M+NH4]+	270.110023	168.5
[M+K]+	291.039358	155.2
[M+H-H2O]+	235.073460	143.2
[M+HCOO]-	297.074401	169.7
[M+CH3COO]-	311.090051	191.4
[M+Na-2H]-	273.050866	156.9
[M]+	252.07565142	146.8
[M]-	252.07674858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe