CID 6482464

2,3-dichloro-4-[2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)-1-methyl-ethyl]benzenethiol

Structural Information

Molecular Formula
C15H14Cl2N4OS
SMILES
CC(CC1=COC2=NC(=NC(=C12)N)N)C3=C(C(=C(C=C3)S)Cl)Cl
InChI
InChI=1S/C15H14Cl2N4OS/c1-6(8-2-3-9(23)12(17)11(8)16)4-7-5-22-14-10(7)13(18)20-15(19)21-14/h2-3,5-6,23H,4H2,1H3,(H4,18,19,20,21)
InChIKey
UULYZFAOOHJCPH-UHFFFAOYSA-N
Compound name
2,3-dichloro-4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.02655 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03383 183.4
[M+Na]+ 391.01577 196.4
[M-H]- 367.01927 189.4
[M+NH4]+ 386.06037 196.8
[M+K]+ 406.98971 189.7
[M+H-H2O]+ 351.02381 177.2
[M+HCOO]- 413.02475 191.1
[M+CH3COO]- 427.04040 194.4
[M+Na-2H]- 389.00122 182.6
[M]+ 368.02600 190.9
[M]- 368.02710 190.9
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.