CID 25248699

1018170-67-6

Structural Information

Molecular Formula

C₇H₁₂N₄

SMILES

C1CC(NC1)CN2C=NC=N2

InChI

InChI=1S/C7H12N4/c1-2-7(9-3-1)4-11-6-8-5-10-11/h5-7,9H,1-4H2

InChIKey

AGIXGQFDUZRXCT-UHFFFAOYSA-N

Compound name

1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.1062 Da
Monoisotopic Mass: 0.1
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]+	153.11348	132.6
[M+Na]+	175.09542	139.5
[M-H]-	151.09892	132.3
[M+NH4]+	170.14002	150.6
[M+K]+	191.06936	137.6
[M+H-H2O]+	135.10346	123.2
[M+HCOO]-	197.10440	151.1
[M+CH3COO]-	211.12005	144.4
[M+Na-2H]-	173.08087	136.1
[M]+	152.10565	128.2
[M]-	152.10675	128.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.