CID 44227572

1030632-95-1

Structural Information

Molecular Formula

C₈H₇BrF₃N

SMILES

CC(C1=CN=C(C=C1)C(F)(F)F)Br

InChI

InChI=1S/C8H7BrF3N/c1-5(9)6-2-3-7(13-4-6)8(10,11)12/h2-5H,1H3

InChIKey

HCOPKYAPHOSKIH-UHFFFAOYSA-N

Compound name

5-(1-bromoethyl)-2-(trifluoromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 252.9714 Da
Monoisotopic Mass: 2.7
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]+	253.978676	146.3
[M+Na]+	275.960618	158.6
[M-H]-	251.964124	148.0
[M+NH4]+	271.005223	166.0
[M+K]+	291.934558	147.3
[M+H-H2O]+	235.968660	144.1
[M+HCOO]-	297.969601	162.0
[M+CH3COO]-	311.985251	190.9
[M+Na-2H]-	273.946066	152.7
[M]+	252.97085142	160.8
[M]-	252.97194858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe