CID 512585

Chembl305661

Structural Information

Molecular Formula
C16H19N5S
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)SC
InChI
InChI=1S/C16H19N5S/c1-11-5-7-12(8-6-11)9-21-10-17-13-14(20(2)3)18-16(22-4)19-15(13)21/h5-8,10H,9H2,1-4H3
InChIKey
RVWBJVAMUUBFOF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-methylsulfanylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1361 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14338 173.4
[M+Na]+ 336.12532 185.4
[M-H]- 312.12882 178.6
[M+NH4]+ 331.16992 187.4
[M+K]+ 352.09926 179.8
[M+H-H2O]+ 296.13336 164.1
[M+HCOO]- 358.13430 190.5
[M+CH3COO]- 372.14995 185.2
[M+Na-2H]- 334.11077 175.7
[M]+ 313.13555 180.8
[M]- 313.13665 180.8
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.