CID 479094

Schembl9158094

Structural Information

Molecular Formula
C21H22N4O5S
SMILES
COC1=CC(=CC(=C1C(=O)CS(=O)(=O)C2=CC=CC=C2)OC)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C21H22N4O5S/c1-29-17-9-13(8-14-11-24-21(23)25-20(14)22)10-18(30-2)19(17)16(26)12-31(27,28)15-6-4-3-5-7-15/h3-7,9-11H,8,12H2,1-2H3,(H4,22,23,24,25)
InChIKey
KRQDAHVQIJFJPJ-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.1311 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13838 204.4
[M+Na]+ 465.12032 211.5
[M-H]- 441.12382 211.1
[M+NH4]+ 460.16492 209.9
[M+K]+ 481.09426 206.1
[M+H-H2O]+ 425.12836 193.6
[M+HCOO]- 487.12930 219.4
[M+CH3COO]- 501.14495 232.9
[M+Na-2H]- 463.10577 205.4
[M]+ 442.13055 208.5
[M]- 442.13165 208.5
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

No patent data available for this compound.