CID 12201383

55847-47-7

Structural Information

Molecular Formula

C₅H₅N₃

SMILES

CN1C=NC(=N1)C#C

InChI

InChI=1S/C5H5N3/c1-3-5-6-4-8(2)7-5/h1,4H,2H3

InChIKey

PQXFREVDIBUIIC-UHFFFAOYSA-N

Compound name

3-ethynyl-1-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 107.04835 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]+	108.05563	120.3
[M+Na]+	130.03757	132.6
[M+NH4]+	125.08217	124.7
[M+K]+	146.01151	125.7
[M-H]-	106.04107	112.3
[M+Na-2H]-	128.02302	123.7
[M]+	107.04780	118.8
[M]-	107.04890	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe