CID 116583007

2839138-38-2

Structural Information

Molecular Formula

C₆H₁₀N₄O

SMILES

CC(=O)C1=CN(N=N1)CCN

InChI

InChI=1S/C6H10N4O/c1-5(11)6-4-10(3-2-7)9-8-6/h4H,2-3,7H2,1H3

InChIKey

IFCVSYMODGFUDO-UHFFFAOYSA-N

Compound name

1-[1-(2-aminoethyl)triazol-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 154.08546 Da
Monoisotopic Mass: -1.3
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]+	155.092736	131.8
[M+Na]+	177.074678	140.5
[M-H]-	153.078184	131.3
[M+NH4]+	172.119283	150.2
[M+K]+	193.048618	139.3
[M+H-H2O]+	137.082720	123.9
[M+HCOO]-	199.083661	154.0
[M+CH3COO]-	213.099311	177.9
[M+Na-2H]-	175.060126	136.5
[M]+	154.08491142	131.6
[M]-	154.08600858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe