CID 17750672

886499-04-3

Structural Information

Molecular Formula

C₈H₅BrF₄O

SMILES

C1=CC(=C(C=C1CBr)F)OC(F)(F)F

InChI

InChI=1S/C8H5BrF4O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2

InChIKey

MOWRYCSMYVKVNK-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-2-fluoro-1-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 271.94598 Da
Monoisotopic Mass: 3.8
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]+	272.95326	162.6
[M+Na]+	294.93520	163.7
[M+NH4]+	289.97980	164.8
[M+K]+	310.90914	162.9
[M-H]-	270.93870	158.1
[M+Na-2H]-	292.92065	163.0
[M]+	271.94543	160.3
[M]-	271.94653	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe