CID 40427090

887268-26-0

Structural Information

Molecular Formula

C₈H₆BrF₃O

SMILES

CC1=C(C=CC(=C1)Br)OC(F)(F)F

InChI

InChI=1S/C8H6BrF3O/c1-5-4-6(9)2-3-7(5)13-8(10,11)12/h2-4H,1H3

InChIKey

PRSOCFCWLQJWBU-UHFFFAOYSA-N

Compound name

4-bromo-2-methyl-1-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 253.95541 Da
Monoisotopic Mass: 4.2
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]+	254.96269	154.8
[M+Na]+	276.94463	156.7
[M+NH4]+	271.98923	157.8
[M+K]+	292.91857	156.1
[M-H]-	252.94813	151.4
[M+Na-2H]-	274.93008	156.2
[M]+	253.95486	152.9
[M]-	253.95596	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe