CID 118852890

1805024-68-3

Structural Information

Molecular Formula

C₈H₄BrF₅O₂

SMILES

C1=CC(=C(C=C1OC(F)(F)F)OC(F)F)Br

InChI

InChI=1S/C8H4BrF5O2/c9-5-2-1-4(16-8(12,13)14)3-6(5)15-7(10)11/h1-3,7H

InChIKey

IKGAFNOWABPAHO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 305.9315 Da
Monoisotopic Mass: 4.7
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]+	306.93878	156.6
[M+Na]+	328.92072	169.4
[M-H]-	304.92422	157.1
[M+NH4]+	323.96532	175.2
[M+K]+	344.89466	158.3
[M+H-H2O]+	288.92876	152.7
[M+HCOO]-	350.92970	171.6
[M+CH3COO]-	364.94535	198.6
[M+Na-2H]-	326.90617	160.6
[M]+	305.93095	170.8
[M]-	305.93205	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe