CID 53256696

917396-39-5

Structural Information

Molecular Formula

C₇H₅ClF₃NO

SMILES

C1=CC(=NC(=C1CO)Cl)C(F)(F)F

InChI

InChI=1S/C7H5ClF3NO/c8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2,13H,3H2

InChIKey

WWVOQPNHXXAYKT-UHFFFAOYSA-N

Compound name

[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 211.00117 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]+	212.008446	135.0
[M+Na]+	233.990388	146.1
[M-H]-	209.993894	132.6
[M+NH4]+	229.034993	153.1
[M+K]+	249.964328	141.3
[M+H-H2O]+	193.998430	127.7
[M+HCOO]-	255.999371	148.3
[M+CH3COO]-	270.015021	181.4
[M+Na-2H]-	231.975836	140.9
[M]+	211.00062142	132.8
[M]-	211.00171858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe