CID 516113

Chembl298991

Structural Information

Molecular Formula
C14H12Cl3N5O2
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=NC3=C(C(=N2)Cl)N=CN3COCCO
InChI
InChI=1S/C14H12Cl3N5O2/c15-8-3-9(16)5-10(4-8)19-14-20-12(17)11-13(21-14)22(6-18-11)7-24-2-1-23/h3-6,23H,1-2,7H2,(H,19,20,21)
InChIKey
DTVHTYSDFKSFIJ-UHFFFAOYSA-N
Compound name
2-[[6-chloro-2-(3,5-dichloroanilino)purin-9-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.00565 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01293 179.6
[M+Na]+ 409.99487 191.7
[M-H]- 385.99837 179.7
[M+NH4]+ 405.03947 189.6
[M+K]+ 425.96881 184.3
[M+H-H2O]+ 370.00291 170.2
[M+HCOO]- 432.00385 184.7
[M+CH3COO]- 446.01950 188.7
[M+Na-2H]- 407.98032 182.9
[M]+ 387.00510 186.6
[M]- 387.00620 186.6
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

No patent data available for this compound.