CID 466053

Chembl292143

Structural Information

Molecular Formula
C18H15N5S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC3=NC4=C(C=C3)N=C(N=C4N)N
InChI
InChI=1S/C18H15N5S/c19-17-16-15(22-18(20)23-17)8-6-13(21-16)10-24-14-7-5-11-3-1-2-4-12(11)9-14/h1-9H,10H2,(H4,19,20,22,23)
InChIKey
KZQPPNIWGDASNT-UHFFFAOYSA-N
Compound name
6-(naphthalen-2-ylsulfanylmethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.10483 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11211 174.0
[M+Na]+ 356.09405 185.3
[M-H]- 332.09755 178.2
[M+NH4]+ 351.13865 185.6
[M+K]+ 372.06799 176.4
[M+H-H2O]+ 316.10209 164.4
[M+HCOO]- 378.10303 189.8
[M+CH3COO]- 392.11868 184.2
[M+Na-2H]- 354.07950 181.8
[M]+ 333.10428 175.6
[M]- 333.10538 175.6
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.