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 195.7
[M-H]- 379.10817 191.5
[M+NH4]+ 398.14927 196.2
[M+K]+ 419.07861 191.5
[M+H-H2O]+ 363.11271 178.4
[M+HCOO]- 425.11365 202.9
[M+CH3COO]- 439.12930 222.0
[M+Na-2H]- 401.09012 188.0
[M]+ 380.11490 192.6
[M]- 380.11600 192.6
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