CID 104525

53531-31-0

Structural Information

Molecular Formula

C₁₆H₉F₃O

SMILES

C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)C(F)(F)F

InChI

InChI=1S/C16H9F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H

InChIKey

MNCMBBIFTVWHIP-UHFFFAOYSA-N

Compound name

1-anthracen-9-yl-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15391
Patents: 274.06055 Da
Monoisotopic Mass: 5.3
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]+	275.06783	157.1
[M+Na]+	297.04977	167.8
[M-H]-	273.05327	159.2
[M+NH4]+	292.09437	175.4
[M+K]+	313.02371	161.9
[M+H-H2O]+	257.05781	147.8
[M+HCOO]-	319.05875	174.8
[M+CH3COO]-	333.07440	199.5
[M+Na-2H]-	295.03522	164.9
[M]+	274.06000	155.3
[M]-	274.06110	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe