CID 2758823

683274-44-4

Structural Information

Molecular Formula

C₁₅H₂₀N₄O₂

SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)C)N2CCCNCC2

InChI

InChI=1S/C15H20N4O2/c1-3-21-15(20)13-9-12(10-16)11(2)18-14(13)19-7-4-5-17-6-8-19/h9,17H,3-8H2,1-2H3

InChIKey

MTXUJJPFBVQKLD-UHFFFAOYSA-N

Compound name

ethyl 5-cyano-2-(1,4-diazepan-1-yl)-6-methylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.15863 Da
Monoisotopic Mass: 1.3
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]+	289.165906	161.7
[M+Na]+	311.147848	167.5
[M-H]-	287.151354	162.3
[M+NH4]+	306.192453	170.3
[M+K]+	327.121788	167.7
[M+H-H2O]+	271.155890	145.2
[M+HCOO]-	333.156831	172.3
[M+CH3COO]-	347.172481	210.4
[M+Na-2H]-	309.133296	162.5
[M]+	288.15808142	151.6
[M]-	288.15917858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.