CID 67396671

1095544-42-5

Structural Information

Molecular Formula

C₈H₇BrF₂O₂

SMILES

COC1=C(C=CC(=C1)Br)OC(F)F

InChI

InChI=1S/C8H7BrF2O2/c1-12-7-4-5(9)2-3-6(7)13-8(10)11/h2-4,8H,1H3

InChIKey

LPURZHJEIQLIKK-UHFFFAOYSA-N

Compound name

4-bromo-1-(difluoromethoxy)-2-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 251.95975 Da
Monoisotopic Mass: 3.7
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]+	252.96703	143.5
[M+Na]+	274.94897	155.9
[M-H]-	250.95247	147.7
[M+NH4]+	269.99357	164.5
[M+K]+	290.92291	145.7
[M+H-H2O]+	234.95701	142.1
[M+HCOO]-	296.95795	163.2
[M+CH3COO]-	310.97360	190.9
[M+Na-2H]-	272.93442	149.2
[M]+	251.95920	162.2
[M]-	251.96030	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe