CID 67083004

1206968-90-2

Structural Information

Molecular Formula

C₇H₅BrF₃NO

SMILES

C1=C(C=NC(=C1C(F)(F)F)CO)Br

InChI

InChI=1S/C7H5BrF3NO/c8-4-1-5(7(9,10)11)6(3-13)12-2-4/h1-2,13H,3H2

InChIKey

QMAJKOPVUYTESD-UHFFFAOYSA-N

Compound name

[5-bromo-3-(trifluoromethyl)pyridin-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 254.95065 Da
Monoisotopic Mass: 1.6
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	144.9
[M+Na]+	277.93987	158.1
[M-H]-	253.94337	145.5
[M+NH4]+	272.98447	164.0
[M+K]+	293.91381	146.1
[M+H-H2O]+	237.94791	142.8
[M+HCOO]-	299.94885	160.5
[M+CH3COO]-	313.96450	187.7
[M+Na-2H]-	275.92532	151.7
[M]+	254.95010	159.4
[M]-	254.95120	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe