CID 19702321

851262-98-1

Structural Information

Molecular Formula

C₁₀H₉F₃O

SMILES

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

InChI

InChI=1S/C10H9F3O/c1-6-3-4-8(7(2)14)5-9(6)10(11,12)13/h3-5H,1-2H3

InChIKey

KXCYWGJWOOJKJP-UHFFFAOYSA-N

Compound name

1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 202.06055 Da
Monoisotopic Mass: 2.9
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]+	203.06783	137.1
[M+Na]+	225.04977	146.8
[M-H]-	201.05327	137.6
[M+NH4]+	220.09437	156.8
[M+K]+	241.02371	144.2
[M+H-H2O]+	185.05781	129.7
[M+HCOO]-	247.05875	156.1
[M+CH3COO]-	261.07440	186.6
[M+Na-2H]-	223.03522	141.2
[M]+	202.06000	134.2
[M]-	202.06110	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe