CID 462087

Chembl101908

Structural Information

Molecular Formula
C16H14N6S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC3=NC4=NC(=NC(=C4N3)N)N
InChI
InChI=1S/C16H14N6S/c17-14-13-15(22-16(18)21-14)20-12(19-13)8-23-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H5,17,18,19,20,21,22)
InChIKey
YFFHNJSASTWAQX-UHFFFAOYSA-N
Compound name
8-(naphthalen-2-ylsulfanylmethyl)-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.10007 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10735 169.4
[M+Na]+ 345.08929 181.5
[M-H]- 321.09279 172.1
[M+NH4]+ 340.13389 181.7
[M+K]+ 361.06323 172.5
[M+H-H2O]+ 305.09733 161.1
[M+HCOO]- 367.09827 184.4
[M+CH3COO]- 381.11392 179.8
[M+Na-2H]- 343.07474 174.9
[M]+ 322.09952 170.6
[M]- 322.10062 170.6
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.