CID 21985

5766-68-7

Structural Information

Molecular Formula

C₈H₁₄N₄

SMILES

CN(CCN(C)CC#N)CC#N

InChI

InChI=1S/C8H14N4/c1-11(5-3-9)7-8-12(2)6-4-10/h5-8H2,1-2H3

InChIKey

XIRHPUATWAYWSH-UHFFFAOYSA-N

Compound name

2-[2-[cyanomethyl(methyl)amino]ethyl-methylamino]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 166.12184 Da
Monoisotopic Mass: -0.1
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]+	167.12912	146.9
[M+Na]+	189.11106	153.9
[M-H]-	165.11456	150.2
[M+NH4]+	184.15566	160.6
[M+K]+	205.08500	154.8
[M+H-H2O]+	149.11910	131.4
[M+HCOO]-	211.12004	161.2
[M+CH3COO]-	225.13569	221.5
[M+Na-2H]-	187.09651	149.2
[M]+	166.12129	140.6
[M]-	166.12239	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe