CID 26597851

3-bromo-4-(trifluoromethoxy)benzyl alcohol

Structural Information

Molecular Formula

C₈H₆BrF₃O₂

SMILES

C1=CC(=C(C=C1CO)Br)OC(F)(F)F

InChI

InChI=1S/C8H6BrF3O2/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3,13H,4H2

InChIKey

YAUHBCKVTDXCDQ-UHFFFAOYSA-N

Compound name

[3-bromo-4-(trifluoromethoxy)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 269.95032 Da
Monoisotopic Mass: 2.9
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]+	270.95760	149.1
[M+Na]+	292.93954	161.8
[M-H]-	268.94304	150.9
[M+NH4]+	287.98414	168.8
[M+K]+	308.91348	150.2
[M+H-H2O]+	252.94758	147.4
[M+HCOO]-	314.94852	165.8
[M+CH3COO]-	328.96417	190.0
[M+Na-2H]-	290.92499	155.3
[M]+	269.94977	164.8
[M]-	269.95087	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe