CID 54594622

1803562-00-6

Structural Information

Molecular Formula

C₄H₈N₄

SMILES

CNCC1=NC=NN1

InChI

InChI=1S/C4H8N4/c1-5-2-4-6-3-7-8-4/h3,5H,2H2,1H3,(H,6,7,8)

InChIKey

SWNQOXSCLKXPSJ-UHFFFAOYSA-N

Compound name

N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 112.0749 Da
Monoisotopic Mass: -0.6
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]+	113.082176	120.6
[M+Na]+	135.064118	128.8
[M-H]-	111.067624	118.9
[M+NH4]+	130.108723	140.0
[M+K]+	151.038058	127.2
[M+H-H2O]+	95.072160	112.9
[M+HCOO]-	157.073101	143.1
[M+CH3COO]-	171.088751	166.8
[M+Na-2H]-	133.049566	128.9
[M]+	112.07435142	118.3
[M]-	112.07544858	118.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe