CID 6852209

8-(2-chlorophenylamino)-2-(2,6-difluorophenylamino)-9-ethyl-9h-purine-1,7-diium

Structural Information

Molecular Formula
C19H15ClF2N6
SMILES
CCN1C2=NC(=NC=C2N=C1NC3=CC=CC=C3Cl)NC4=C(C=CC=C4F)F
InChI
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKey
ZWKOUFZHPNIQSH-UHFFFAOYSA-N
Compound name
8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

400.10147 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10875 191.6
[M+Na]+ 423.09069 204.1
[M-H]- 399.09419 195.7
[M+NH4]+ 418.13529 200.7
[M+K]+ 439.06463 194.1
[M+H-H2O]+ 383.09873 178.2
[M+HCOO]- 445.09967 207.1
[M+CH3COO]- 459.11532 201.0
[M+Na-2H]- 421.07614 195.6
[M]+ 400.10092 194.3
[M]- 400.10202 194.3
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

patents stripe