CID 5271934

125802-49-5

Structural Information

Molecular Formula
C19H16ClN5
SMILES
CC1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C19H16ClN5/c1-13-7-9-15(10-8-13)22-17-16-18(24-19(20)23-17)25(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKey
MAYUQYBIHUAAJJ-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.10944 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11672 182.2
[M+Na]+ 372.09866 193.6
[M-H]- 348.10216 188.1
[M+NH4]+ 367.14326 193.1
[M+K]+ 388.07260 184.6
[M+H-H2O]+ 332.10670 170.2
[M+HCOO]- 394.10764 198.6
[M+CH3COO]- 408.12329 192.6
[M+Na-2H]- 370.08411 187.9
[M]+ 349.10889 186.2
[M]- 349.10999 186.2
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.