CID 71286449

2092668-52-3

Structural Information

Molecular Formula

C₈H₆BrF₃O

SMILES

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

InChI

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

InChIKey

SOXRWSHVRNLWSF-UHFFFAOYSA-N

Compound name

1-bromo-2-(difluoromethyl)-3-fluoro-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.95541 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]+	254.96269	143.9
[M+Na]+	276.94463	157.3
[M-H]-	252.94813	147.2
[M+NH4]+	271.98923	165.1
[M+K]+	292.91857	146.2
[M+H-H2O]+	236.95267	141.9
[M+HCOO]-	298.95361	162.4
[M+CH3COO]-	312.96926	192.8
[M+Na-2H]-	274.93008	148.3
[M]+	253.95486	160.3
[M]-	253.95596	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe