CID 2779669

2361645-68-1

Structural Information

Molecular Formula

C₁₁H₁₄N₄

SMILES

C1CNCCN(C1)C2=C(C=CC=N2)C#N

InChI

InChI=1S/C11H14N4/c12-9-10-3-1-5-14-11(10)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2

InChIKey

KQOHMUWBQXSUAK-UHFFFAOYSA-N

Compound name

2-(1,4-diazepan-1-yl)pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 202.12184 Da
Monoisotopic Mass: 0.7
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]+	203.12912	141.5
[M+Na]+	225.11106	147.3
[M-H]-	201.11456	141.7
[M+NH4]+	220.15566	152.6
[M+K]+	241.08500	146.6
[M+H-H2O]+	185.11910	125.2
[M+HCOO]-	247.12004	153.4
[M+CH3COO]-	261.13569	149.8
[M+Na-2H]-	223.09651	146.2
[M]+	202.12129	128.3
[M]-	202.12239	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe