CID 126836950

2094616-91-6

Structural Information

Molecular Formula

C₇H₁₁N₅O

SMILES

CNCC1=NN=C2N1CCNC2=O

InChI

InChI=1S/C7H11N5O/c1-8-4-5-10-11-6-7(13)9-2-3-12(5)6/h8H,2-4H2,1H3,(H,9,13)

InChIKey

HKYVSOMIZBMBEB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 181.09636 Da
Monoisotopic Mass: -1.9
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]+	182.103636	139.3
[M+Na]+	204.085578	147.8
[M-H]-	180.089084	137.2
[M+NH4]+	199.130183	155.8
[M+K]+	220.059518	144.6
[M+H-H2O]+	164.093620	130.9
[M+HCOO]-	226.094561	156.9
[M+CH3COO]-	240.110211	180.5
[M+Na-2H]-	202.071026	145.4
[M]+	181.09581142	136.2
[M]-	181.09690858	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.