CID 21248644

1,2,3-propanetricarbonitrile

Structural Information

Molecular Formula

C₆H₅N₃

SMILES

C(C#N)C(CC#N)C#N

InChI

InChI=1S/C6H5N3/c7-3-1-6(5-9)2-4-8/h6H,1-2H2

InChIKey

MNAMONWYCZEPTE-UHFFFAOYSA-N

Compound name

propane-1,2,3-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2147
Patents: 119.04835 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]+	120.05563	186.6
[M+Na]+	142.03757	190.8
[M+NH4]+	137.08217	185.2
[M+K]+	158.01151	182.2
[M-H]-	118.04107	176.8
[M+Na-2H]-	140.02302	182.6
[M]+	119.04780	183.3
[M]-	119.04890	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe