CID 126836958

2094918-71-3

Structural Information

Molecular Formula

C₈H₁₃N₅O

SMILES

CN1CCN2C(=NN=C2C1=O)CCN

InChI

InChI=1S/C8H13N5O/c1-12-4-5-13-6(2-3-9)10-11-7(13)8(12)14/h2-5,9H2,1H3

InChIKey

MTXXEHUZONTNPR-UHFFFAOYSA-N

Compound name

3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.11201 Da
Monoisotopic Mass: -1.7
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]+	196.119286	144.3
[M+Na]+	218.101228	153.8
[M-H]-	194.104734	143.3
[M+NH4]+	213.145833	161.0
[M+K]+	234.075168	150.8
[M+H-H2O]+	178.109270	135.8
[M+HCOO]-	240.110211	162.4
[M+CH3COO]-	254.125861	186.5
[M+Na-2H]-	216.086676	148.5
[M]+	195.11146142	142.8
[M]-	195.11255858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.