CID 519726

19932-60-6

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

CCCC1=NC=NN1

InChI

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

InChIKey

ZFWJVKLPEZPKNL-UHFFFAOYSA-N

Compound name

5-propyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 405
Patents: 111.07965 Da
Monoisotopic Mass: 1.2
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	121.6
[M+Na]+	134.068868	130.3
[M-H]-	110.072374	119.8
[M+NH4]+	129.113473	141.5
[M+K]+	150.042808	128.7
[M+H-H2O]+	94.076910	114.2
[M+HCOO]-	156.077851	142.7
[M+CH3COO]-	170.093501	165.1
[M+Na-2H]-	132.054316	128.9
[M]+	111.07910142	120.4
[M]-	111.08019858	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe