CID 91619743

Dtxsid501028672

Structural Information

Molecular Formula

C₆H₁₀N₆O₂

SMILES

CC(C(=O)O)NC1=NC(=NC(=N1)N)N

InChI

InChI=1S/C6H10N6O2/c1-2(3(13)14)9-6-11-4(7)10-5(8)12-6/h2H,1H3,(H,13,14)(H5,7,8,9,10,11,12)

InChIKey

MBRRXZWYIHECDL-UHFFFAOYSA-N

Compound name

2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 198.08652 Da
Monoisotopic Mass: -0.4
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]+	199.093796	142.2
[M+Na]+	221.075738	149.5
[M-H]-	197.079244	140.6
[M+NH4]+	216.120343	155.4
[M+K]+	237.049678	147.6
[M+H-H2O]+	181.083780	133.9
[M+HCOO]-	243.084721	162.8
[M+CH3COO]-	257.100371	189.8
[M+Na-2H]-	219.061186	146.9
[M]+	198.08597142	138.2
[M]-	198.08706858	138.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.