CID 46737574

916420-86-5

Structural Information

Molecular Formula

C₉H₈BrF₃O

SMILES

COC1=CC(=C(C=C1)CBr)C(F)(F)F

InChI

InChI=1S/C9H8BrF3O/c1-14-7-3-2-6(5-10)8(4-7)9(11,12)13/h2-4H,5H2,1H3

InChIKey

DXAUNLGVNSSAFO-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-methoxy-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 267.97107 Da
Monoisotopic Mass: 3.3
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]+	268.97835	150.2
[M+Na]+	290.96029	163.1
[M-H]-	266.96379	153.2
[M+NH4]+	286.00489	170.8
[M+K]+	306.93423	151.7
[M+H-H2O]+	250.96833	148.4
[M+HCOO]-	312.96927	167.8
[M+CH3COO]-	326.98492	193.4
[M+Na-2H]-	288.94574	156.3
[M]+	267.97052	166.6
[M]-	267.97162	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe