CID 67976752

1382851-48-0

Structural Information

Molecular Formula

C₈H₇BrF₃NO

SMILES

CC1=CN=C(C=C1Br)C(C(F)(F)F)O

InChI

InChI=1S/C8H7BrF3NO/c1-4-3-13-6(2-5(4)9)7(14)8(10,11)12/h2-3,7,14H,1H3

InChIKey

VXBVBIPROLZSHF-UHFFFAOYSA-N

Compound name

1-(4-bromo-5-methyl-2-pyridinyl)-2,2,2-trifluoroethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 268.9663 Da
Monoisotopic Mass: 2.2
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]+	269.973576	149.6
[M+Na]+	291.955518	162.1
[M-H]-	267.959024	150.1
[M+NH4]+	287.000123	168.1
[M+K]+	307.929458	150.3
[M+H-H2O]+	251.963560	147.4
[M+HCOO]-	313.964501	163.9
[M+CH3COO]-	327.980151	191.4
[M+Na-2H]-	289.940966	154.7
[M]+	268.96575142	163.8
[M]-	268.96684858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe