CID 66797881

1204234-60-5

Structural Information

Molecular Formula

C₇H₅BrF₃NO

SMILES

C1=C(C=NC=C1Br)C(C(F)(F)F)O

InChI

InChI=1S/C7H5BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3,6,13H

InChIKey

UOIHFOKNQVWFRH-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 254.95065 Da
Monoisotopic Mass: 1.8
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]+	255.95793	145.4
[M+Na]+	277.93987	157.5
[M-H]-	253.94337	145.8
[M+NH4]+	272.98447	164.2
[M+K]+	293.91381	145.9
[M+H-H2O]+	237.94791	143.3
[M+HCOO]-	299.94885	160.1
[M+CH3COO]-	313.96450	187.4
[M+Na-2H]-	275.92532	151.7
[M]+	254.95010	159.0
[M]-	254.95120	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe