CID 124705885

120641-13-6

Structural Information

Molecular Formula

C₇H₉N₇

SMILES

CNC1=NC=C2C(=NC(=NC2=N1)N)N

InChI

InChI=1S/C7H9N7/c1-10-7-11-2-3-4(8)12-6(9)13-5(3)14-7/h2H,1H3,(H5,8,9,10,11,12,13,14)

InChIKey

BJPBBZFUCYXZRI-UHFFFAOYSA-N

Compound name

2-N-methylpyrimido[4,5-d]pyrimidine-2,5,7-triamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.09195 Da
Monoisotopic Mass: -0.2
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]+	192.09923	141.2
[M+Na]+	214.08117	151.6
[M-H]-	190.08467	140.7
[M+NH4]+	209.12577	155.7
[M+K]+	230.05511	147.4
[M+H-H2O]+	174.08921	132.4
[M+HCOO]-	236.09015	162.9
[M+CH3COO]-	250.10580	153.0
[M+Na-2H]-	212.06662	151.2
[M]+	191.09140	138.6
[M]-	191.09250	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe