CID 5480472

Chembl275893

Structural Information

Molecular Formula
C17H15N5S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC3=CNC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C17H15N5S/c18-15-14-12(8-20-16(14)22-17(19)21-15)9-23-13-6-5-10-3-1-2-4-11(10)7-13/h1-8H,9H2,(H5,18,19,20,21,22)
InChIKey
GVERFKPFPDSBRD-UHFFFAOYSA-N
Compound name
5-(naphthalen-2-ylsulfanylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

321.10483 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.11211 169.4
[M+Na]+ 344.09405 181.0
[M-H]- 320.09755 173.2
[M+NH4]+ 339.13865 183.1
[M+K]+ 360.06799 172.1
[M+H-H2O]+ 304.10209 161.4
[M+HCOO]- 366.10303 185.3
[M+CH3COO]- 380.11868 180.1
[M+Na-2H]- 342.07950 174.4
[M]+ 321.10428 170.4
[M]- 321.10538 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.