CID 71046

1226-52-4

Structural Information

Molecular Formula

C₁₂H₁₁N₇O

SMILES

C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)O

InChI

InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)

InChIKey

QNJVMSASTUDLGC-UHFFFAOYSA-N

Compound name

4-(2,4,7-triaminopteridin-6-yl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 43
Patents: 269.1025 Da
Monoisotopic Mass: 0.6
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]+	270.109776	163.0
[M+Na]+	292.091718	173.8
[M-H]-	268.095224	164.4
[M+NH4]+	287.136323	173.3
[M+K]+	308.065658	167.1
[M+H-H2O]+	252.099760	153.3
[M+HCOO]-	314.100701	182.3
[M+CH3COO]-	328.116351	173.1
[M+Na-2H]-	290.077166	170.2
[M]+	269.10195142	159.2
[M]-	269.10304858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe