CID 72990

20865-34-3

Structural Information

Molecular Formula

C₆H₈N₄O₂

SMILES

CC1=C(N=C(N=C1N)N)C(=O)O

InChI

InChI=1S/C6H8N4O2/c1-2-3(5(11)12)9-6(8)10-4(2)7/h1H3,(H,11,12)(H4,7,8,9,10)

InChIKey

LSHFDPWXHRHJEG-UHFFFAOYSA-N

Compound name

2,6-diamino-5-methylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 168.06473 Da
Monoisotopic Mass: -0.3
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]+	169.07201	134.5
[M+Na]+	191.05395	143.9
[M-H]-	167.05745	134.4
[M+NH4]+	186.09855	151.0
[M+K]+	207.02789	141.6
[M+H-H2O]+	151.06199	127.6
[M+HCOO]-	213.06293	156.3
[M+CH3COO]-	227.07858	181.7
[M+Na-2H]-	189.03940	138.9
[M]+	168.06418	131.6
[M]-	168.06528	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe