CID 162951

Hydroxytriamterene sulfate ester

Structural Information

Molecular Formula

C₁₂H₁₁N₇O₄S

SMILES

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

InChI

InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

InChIKey

UGLZTFAGJYBEIZ-UHFFFAOYSA-N

Compound name

[4-(2,4,7-triaminopteridin-6-yl)phenyl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 41
Patents: 349.05933 Da
Monoisotopic Mass: 0.0
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]+	350.066606	176.5
[M+Na]+	372.048548	187.0
[M-H]-	348.052054	177.8
[M+NH4]+	367.093153	183.6
[M+K]+	388.022488	180.8
[M+H-H2O]+	332.056590	167.8
[M+HCOO]-	394.057531	190.0
[M+CH3COO]-	408.073181	214.7
[M+Na-2H]-	370.033996	183.2
[M]+	349.05878142	176.8
[M]-	349.05987858	176.8

Literature stripe

literature stripe

Patent stripe

patents stripe