CID 81762

Nitrilotriacetonitrile

Structural Information

Molecular Formula

C₆H₆N₄

SMILES

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

InChI

InChI=1S/C6H6N4/c7-1-4-10(5-2-8)6-3-9/h4-6H2

InChIKey

LJAIDEYQVIJERM-UHFFFAOYSA-N

Compound name

2-[bis(cyanomethyl)amino]acetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 898
Patents: 134.05925 Da
Monoisotopic Mass: -0.4
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]+	135.06653	154.5
[M+Na]+	157.04847	161.2
[M-H]-	133.05197	158.4
[M+NH4]+	152.09307	163.2
[M+K]+	173.02241	160.8
[M+H-H2O]+	117.05651	141.8
[M+HCOO]-	179.05745	161.1
[M+CH3COO]-	193.07310	232.7
[M+Na-2H]-	155.03392	154.6
[M]+	134.05870	147.4
[M]-	134.05980	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe