CID 139001

7343-34-2

Structural Information

Molecular Formula

C₄H₇N₃

SMILES

CC1=NC(=NN1)C

InChI

InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)

InChIKey

XYYXDARQOHWBPO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 3439
Patents: 97.063995 Da
Monoisotopic Mass: 0.8
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]+	98.071271	117.0
[M+Na]+	120.053213	127.1
[M-H]-	96.056719	115.8
[M+NH4]+	115.097818	137.8
[M+K]+	136.027153	125.7
[M+H-H2O]+	80.061255	110.2
[M+HCOO]-	142.062196	138.5
[M+CH3COO]-	156.077846	163.1
[M+Na-2H]-	118.038661	124.1
[M]+	97.06344642	115.9
[M]-	97.06454358	115.9

Literature stripe

literature stripe

Patent stripe

patents stripe