CID 53407911

4-bromomethyl-2-trifluoromethyl-pyridine

Structural Information

Molecular Formula

C₇H₅BrF₃N

SMILES

C1=CN=C(C=C1CBr)C(F)(F)F

InChI

InChI=1S/C7H5BrF3N/c8-4-5-1-2-12-6(3-5)7(9,10)11/h1-3H,4H2

InChIKey

VWTBXNAMQSCYSL-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-2-(trifluoromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 238.95575 Da
Monoisotopic Mass: 2.3
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]+	239.96303	141.5
[M+Na]+	261.94497	154.5
[M-H]-	237.94847	143.2
[M+NH4]+	256.98957	161.8
[M+K]+	277.91891	143.0
[M+H-H2O]+	221.95301	139.4
[M+HCOO]-	283.95395	158.5
[M+CH3COO]-	297.96960	187.3
[M+Na-2H]-	259.93042	149.5
[M]+	238.95520	156.2
[M]-	238.95630	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe