CID 57986218

1-(5-fluoropyridin-2-yl)-1,4-diazepane

Structural Information

Molecular Formula

C₁₀H₁₄FN₃

SMILES

C1CNCCN(C1)C2=NC=C(C=C2)F

InChI

InChI=1S/C10H14FN3/c11-9-2-3-10(13-8-9)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2

InChIKey

FUGBLZXIHIQYMV-UHFFFAOYSA-N

Compound name

1-(5-fluoro-2-pyridinyl)-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 195.11717 Da
Monoisotopic Mass: 1.1
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]+	196.124446	139.1
[M+Na]+	218.106388	143.7
[M-H]-	194.109894	139.5
[M+NH4]+	213.150993	152.3
[M+K]+	234.080328	144.0
[M+H-H2O]+	178.114430	128.7
[M+HCOO]-	240.115371	153.6
[M+CH3COO]-	254.131021	148.9
[M+Na-2H]-	216.091836	144.3
[M]+	195.11662142	128.9
[M]-	195.11771858	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe