CID 5271933

125802-48-4

Structural Information

Molecular Formula
C19H16ClN5S
SMILES
CSC1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C19H16ClN5S/c1-26-15-9-7-14(8-10-15)22-17-16-18(24-19(20)23-17)25(12-21-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKey
XHNRRGSSXJGHPV-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.08148 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08876 186.4
[M+Na]+ 404.07070 198.8
[M-H]- 380.07420 192.9
[M+NH4]+ 399.11530 197.2
[M+K]+ 420.04464 189.5
[M+H-H2O]+ 364.07874 176.2
[M+HCOO]- 426.07968 198.6
[M+CH3COO]- 440.09533 196.7
[M+Na-2H]- 402.05615 189.9
[M]+ 381.08093 192.8
[M]- 381.08203 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.