CID 464019

174654-76-3

Structural Information

Molecular Formula

C₁₄H₁₄N₆OS

SMILES

COC1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C14H14N6OS/c1-21-9-2-4-10(5-3-9)22-7-8-6-17-13-11(18-8)12(15)19-14(16)20-13/h2-6H,7H2,1H3,(H4,15,16,17,19,20)

InChIKey

PTTIXOAZMYSSNZ-UHFFFAOYSA-N

Compound name

6-[(4-methoxyphenyl)sulfanylmethyl]pteridine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.09497 Da
Monoisotopic Mass: 1.1
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]+	315.102246	170.3
[M+Na]+	337.084188	180.9
[M-H]-	313.087694	172.5
[M+NH4]+	332.128793	180.5
[M+K]+	353.058128	173.7
[M+H-H2O]+	297.092230	160.7
[M+HCOO]-	359.093171	185.2
[M+CH3COO]-	373.108821	180.3
[M+Na-2H]-	335.069636	175.8
[M]+	314.09442142	172.1
[M]-	314.09551858	172.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.