CID 28111

16849-88-0

Structural Information

Molecular Formula

C₆H₇N₃

SMILES

CN(C)C=C(C#N)C#N

InChI

InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3

InChIKey

LBUDLOYYNHQKQI-UHFFFAOYSA-N

Compound name

2-(dimethylaminomethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 111
Patents: 121.063995 Da
Monoisotopic Mass: 0.3
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]+	122.07127	140.6
[M+Na]+	144.05321	148.9
[M-H]-	120.05672	143.6
[M+NH4]+	139.09782	155.4
[M+K]+	160.02715	148.9
[M+H-H2O]+	104.06126	126.0
[M+HCOO]-	166.06220	154.0
[M+CH3COO]-	180.07785	211.7
[M+Na-2H]-	142.03866	143.0
[M]+	121.06345	132.7
[M]-	121.06454	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe