CID 464020

2,4-pteridinediamine, 6-((4-methylphenylthio)methyl)

Structural Information

Molecular Formula

C₁₄H₁₄N₆S

SMILES

CC1=CC=C(C=C1)SCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C14H14N6S/c1-8-2-4-10(5-3-8)21-7-9-6-17-13-11(18-9)12(15)19-14(16)20-13/h2-6H,7H2,1H3,(H4,15,16,17,19,20)

InChIKey

MWVFUMVQSGZZEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.10007 Da
Monoisotopic Mass: 1.5
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]+	299.107346	167.5
[M+Na]+	321.089288	178.4
[M-H]-	297.092794	169.7
[M+NH4]+	316.133893	178.4
[M+K]+	337.063228	170.5
[M+H-H2O]+	281.097330	158.0
[M+HCOO]-	343.098271	182.2
[M+CH3COO]-	357.113921	177.6
[M+Na-2H]-	319.074736	172.8
[M]+	298.09952142	168.0
[M]-	298.10061858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.