CID 82650970

Dimethyl-1h-1,2,4-triazole-5-carbonitrile

Structural Information

Molecular Formula

C₅H₆N₄

SMILES

CC1=NN(C(=N1)C#N)C

InChI

InChI=1S/C5H6N4/c1-4-7-5(3-6)9(2)8-4/h1-2H3

InChIKey

XTILBDYDMYYBNZ-UHFFFAOYSA-N

Compound name

2,5-dimethyl-1,2,4-triazole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 122.05925 Da
Monoisotopic Mass: 0.5
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]+	123.06653	123.6
[M+Na]+	145.04847	135.5
[M+NH4]+	140.09307	127.8
[M+K]+	161.02241	128.9
[M-H]-	121.05197	116.3
[M+Na-2H]-	143.03392	127.0
[M]+	122.05870	122.2
[M]-	122.05980	122.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.