CID 3050957

Brn 2889243

Structural Information

Molecular Formula

C₁₃H₁₂ClN₅

SMILES

CCNC1=C(C(=C(C(=C1C#N)Cl)C#N)NCC)C#N

InChI

InChI=1S/C13H12ClN5/c1-3-18-12-8(5-15)11(14)9(6-16)13(19-4-2)10(12)7-17/h18-19H,3-4H2,1-2H3

InChIKey

ZWROEXSBSIUEIM-UHFFFAOYSA-N

Compound name

2-chloro-4,6-bis(ethylamino)benzene-1,3,5-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 273.07812 Da
Monoisotopic Mass: 3.5
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]+	274.085396	172.3
[M+Na]+	296.067338	180.3
[M-H]-	272.070844	176.3
[M+NH4]+	291.111943	179.2
[M+K]+	312.041278	177.2
[M+H-H2O]+	256.075380	160.1
[M+HCOO]-	318.076321	177.0
[M+CH3COO]-	332.091971	242.5
[M+Na-2H]-	294.052786	170.3
[M]+	273.07757142	165.6
[M]-	273.07866858	165.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.