CID 101443

Py-80

Structural Information

Molecular Formula

C₁₀H₁₂N₇O₃P

SMILES

C1=CC(=CC=C1N=NC2=C(N=C(N=C2N)N)N)P(=O)(O)O

InChI

InChI=1S/C10H12N7O3P/c11-8-7(9(12)15-10(13)14-8)17-16-5-1-3-6(4-2-5)21(18,19)20/h1-4H,(H2,18,19,20)(H6,11,12,13,14,15)

InChIKey

JYPHIJBAOKJHOJ-UHFFFAOYSA-N

Compound name

[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.0739 Da
Monoisotopic Mass: -1.0
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]+	310.081176	165.7
[M+Na]+	332.063118	172.8
[M-H]-	308.066624	168.7
[M+NH4]+	327.107723	176.0
[M+K]+	348.037058	170.3
[M+H-H2O]+	292.071160	154.0
[M+HCOO]-	354.072101	195.9
[M+CH3COO]-	368.087751	216.9
[M+Na-2H]-	330.048566	169.6
[M]+	309.07335142	162.2
[M]-	309.07444858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe