CID 5271941

125802-56-4

Structural Information

Molecular Formula
C19H16ClN5O2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C19H16ClN5O2S/c1-28(26,27)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
RLYAXKDVFDEGQS-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.07132 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07860 196.1
[M+Na]+ 436.06054 208.5
[M-H]- 412.06404 203.1
[M+NH4]+ 431.10514 205.2
[M+K]+ 452.03448 200.0
[M+H-H2O]+ 396.06858 186.2
[M+HCOO]- 458.06952 207.2
[M+CH3COO]- 472.08517 205.9
[M+Na-2H]- 434.04599 200.6
[M]+ 413.07077 203.2
[M]- 413.07187 203.2
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.