CID 456341

Chembl22434

Structural Information

Molecular Formula

C₁₇H₁₄N₆S

SMILES

C1=CC=C2C(=C1)C=CC=C2SCC3=CN=C4C(=N3)C(=NC(=N4)N)N

InChI

InChI=1S/C17H14N6S/c18-15-14-16(23-17(19)22-15)20-8-11(21-14)9-24-13-7-3-5-10-4-1-2-6-12(10)13/h1-8H,9H2,(H4,18,19,20,22,23)

InChIKey

BWEWHULNTMEGEZ-UHFFFAOYSA-N

Compound name

6-(naphthalen-1-ylsulfanylmethyl)pteridine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 334.10007 Da
Monoisotopic Mass: 2.4
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]+	335.10735	174.3
[M+Na]+	357.08929	186.2
[M-H]-	333.09279	177.4
[M+NH4]+	352.13389	184.6
[M+K]+	373.06323	177.0
[M+H-H2O]+	317.09733	164.4
[M+HCOO]-	379.09827	189.2
[M+CH3COO]-	393.11392	184.2
[M+Na-2H]-	355.07474	182.8
[M]+	334.09952	176.1
[M]-	334.10062	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe