CID 18726713

3-ethyl-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

CCC1=NN=CN1C

InChI

InChI=1S/C5H9N3/c1-3-5-7-6-4-8(5)2/h4H,3H2,1-2H3

InChIKey

FLPWYJGTTKUYRV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 111.07965 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]+	112.086926	120.5
[M+Na]+	134.068868	130.6
[M-H]-	110.072374	120.5
[M+NH4]+	129.113473	141.4
[M+K]+	150.042808	129.9
[M+H-H2O]+	94.076910	113.3
[M+HCOO]-	156.077851	143.2
[M+CH3COO]-	170.093501	168.9
[M+Na-2H]-	132.054316	127.6
[M]+	111.07910142	121.6
[M]-	111.08019858	121.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe