CID 735734

231953-40-5

Structural Information

Molecular Formula

C₁₁H₁₃ClF₃N₃

SMILES

C1CNCCN(C1)C2=C(C=C(C=N2)C(F)(F)F)Cl

InChI

InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2

InChIKey

PKKLERQDFWUWNM-UHFFFAOYSA-N

Compound name

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 279.075 Da
Monoisotopic Mass: 2.5
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]+	280.08228	150.4
[M+Na]+	302.06422	157.4
[M-H]-	278.06772	148.4
[M+NH4]+	297.10882	161.7
[M+K]+	318.03816	155.9
[M+H-H2O]+	262.07226	138.4
[M+HCOO]-	324.07320	156.9
[M+CH3COO]-	338.08885	194.6
[M+Na-2H]-	300.04967	154.0
[M]+	279.07445	140.1
[M]-	279.07555	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe