CID 5355356

19152-93-3

Structural Information

Molecular Formula

C₁₂H₁₀N₆O

SMILES

C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3NC2=O)N)N

InChI

InChI=1S/C12H10N6O/c13-9-8-10(18-12(14)16-9)17-11(19)7(15-8)6-4-2-1-3-5-6/h1-5H,(H5,13,14,16,17,18,19)

InChIKey

USTXKGPQJJRCTO-UHFFFAOYSA-N

Compound name

2,4-diamino-6-phenyl-8H-pteridin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 254.09161 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]+	255.098886	158.4
[M+Na]+	277.080828	169.4
[M-H]-	253.084334	159.8
[M+NH4]+	272.125433	169.5
[M+K]+	293.054768	162.2
[M+H-H2O]+	237.088870	148.6
[M+HCOO]-	299.089811	177.4
[M+CH3COO]-	313.105461	169.0
[M+Na-2H]-	275.066276	166.6
[M]+	254.09106142	154.9
[M]-	254.09215858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe