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-ethylsulfonylpyridin-2-yl)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]+ 368.10231 181.9
[M+Na]+ 390.08425 189.6
[M-H]- 366.08775 186.3
[M+NH4]+ 385.12885 190.2
[M+K]+ 406.05819 187.0
[M+H-H2O]+ 350.09229 172.1
[M+HCOO]- 412.09323 197.9
[M+CH3COO]- 426.10888 219.2
[M+Na-2H]- 388.06970 185.3
[M]+ 367.09448 188.0
[M]- 367.09558 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.