CID 145364

100444-41-5

Structural Information

Molecular Formula

C₁₈H₂₅F₃O

SMILES

CCCCCCCCCCC1=CC=C(C=C1)C(=O)C(F)(F)F

InChI

InChI=1S/C18H25F3O/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(22)18(19,20)21/h11-14H,2-10H2,1H3

InChIKey

GJNWUVBDBVUZKP-UHFFFAOYSA-N

Compound name

1-(4-decylphenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 40
Patents: 314.18576 Da
Monoisotopic Mass: 7.9
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]+	315.19304	176.3
[M+Na]+	337.17498	181.5
[M-H]-	313.17848	174.7
[M+NH4]+	332.21958	191.0
[M+K]+	353.14892	176.8
[M+H-H2O]+	297.18302	166.8
[M+HCOO]-	359.18396	192.4
[M+CH3COO]-	373.19961	209.4
[M+Na-2H]-	335.16043	176.4
[M]+	314.18521	175.8
[M]-	314.18631	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe