CID 3043552

Ethanone, 1-(4-((2,4-diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenyl)-2-(methylsulfonyl)-, monohydrochloride

Structural Information

Molecular Formula
C16H20N4O5S
SMILES
COC1=CC(=CC(=C1C(=O)CS(=O)(=O)C)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C16H20N4O5S/c1-24-12-5-9(4-10-7-19-16(18)20-15(10)17)6-13(25-2)14(12)11(21)8-26(3,22)23/h5-7H,4,8H2,1-3H3,(H4,17,18,19,20)
InChIKey
AIMQUCGXJCTTNE-UHFFFAOYSA-N
Compound name
1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]-2-methylsulfonylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.11545 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12273 187.6
[M+Na]+ 403.10467 197.4
[M+NH4]+ 398.14927 190.9
[M+K]+ 419.07861 192.6
[M-H]- 379.10817 188.4
[M+Na-2H]- 401.09012 191.5
[M]+ 380.11490 189.3
[M]- 380.11600 189.3
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

patents stripe