CID 5271936

125802-51-9

Structural Information

Molecular Formula
C20H19ClN6
SMILES
CN(C)C1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H19ClN6/c1-26(2)16-10-8-15(9-11-16)23-18-17-19(25-20(21)24-18)27(13-22-17)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,24,25)
InChIKey
QWLDLPHCDZVZGO-UHFFFAOYSA-N
Compound name
1-N-(9-benzyl-2-chloropurin-6-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.136 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14328 189.5
[M+Na]+ 401.12522 199.6
[M-H]- 377.12872 196.7
[M+NH4]+ 396.16982 199.4
[M+K]+ 417.09916 191.7
[M+H-H2O]+ 361.13326 177.0
[M+HCOO]- 423.13420 207.2
[M+CH3COO]- 437.14985 199.4
[M+Na-2H]- 399.11067 194.9
[M]+ 378.13545 194.5
[M]- 378.13655 194.5
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.