CID 493057

Chembl299704

Structural Information

Molecular Formula
C13H25N4O4PS
SMILES
CC(C)OP(=O)(COCCSC1=NC(=NC(=C1)N)N)OC(C)C
InChI
InChI=1S/C13H25N4O4PS/c1-9(2)20-22(18,21-10(3)4)8-19-5-6-23-12-7-11(14)16-13(15)17-12/h7,9-10H,5-6,8H2,1-4H3,(H4,14,15,16,17)
InChIKey
GCKDDIXUNDKPJZ-UHFFFAOYSA-N
Compound name
6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethylsulfanyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

364.13342 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14070 182.6
[M+Na]+ 387.12264 186.6
[M-H]- 363.12614 181.0
[M+NH4]+ 382.16724 192.3
[M+K]+ 403.09658 184.9
[M+H-H2O]+ 347.13068 171.5
[M+HCOO]- 409.13162 201.5
[M+CH3COO]- 423.14727 220.1
[M+Na-2H]- 385.10809 179.3
[M]+ 364.13287 188.1
[M]- 364.13397 188.1
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