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]+ 381.122726 187.6
[M+Na]+ 403.104668 195.7
[M-H]- 379.108174 191.5
[M+NH4]+ 398.149273 196.2
[M+K]+ 419.078608 191.5
[M+H-H2O]+ 363.112710 178.4
[M+HCOO]- 425.113651 202.9
[M+CH3COO]- 439.129301 222.0
[M+Na-2H]- 401.090116 188.0
[M]+ 380.11490142 192.6
[M]- 380.11599858 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