CID 71342424

138724-53-5

Structural Information

Molecular Formula
C14H17N5O5S
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)N(C2=NC(=CC(=N2)OC)OC)C(=O)N
InChI
InChI=1S/C14H17N5O5S/c1-4-25(21,22)9-6-5-7-16-12(9)19(13(15)20)14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,15,20)
InChIKey
YKUAHBLGZCTWPS-UHFFFAOYSA-N
Compound name
1-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonyl-2-pyridinyl)urea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

367.09503 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.102306 181.9
[M+Na]+ 390.084248 189.6
[M-H]- 366.087754 186.3
[M+NH4]+ 385.128853 190.2
[M+K]+ 406.058188 187.0
[M+H-H2O]+ 350.092290 172.1
[M+HCOO]- 412.093231 197.9
[M+CH3COO]- 426.108881 219.2
[M+Na-2H]- 388.069696 185.3
[M]+ 367.09448142 188.0
[M]- 367.09557858 188.0
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

No patent data available for this compound.