CID 19702326

2142733-40-0

Structural Information

Molecular Formula

C₁₀H₈BrF₃O

SMILES

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

InChI

InChI=1S/C10H8BrF3O/c1-6-2-3-7(9(15)5-11)4-8(6)10(12,13)14/h2-4H,5H2,1H3

InChIKey

WCDQYNQOCATUOV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 279.97107 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]+	280.97835	153.2
[M+Na]+	302.96029	165.7
[M-H]-	278.96379	156.2
[M+NH4]+	298.00489	173.2
[M+K]+	318.93423	153.9
[M+H-H2O]+	262.96833	151.3
[M+HCOO]-	324.96927	169.7
[M+CH3COO]-	338.98492	196.2
[M+Na-2H]-	300.94574	157.7
[M]+	279.97052	168.7
[M]-	279.97162	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe