CID 475174

2-[(5-methyl-2,4-dioxo-6-phenylsulfanyl-pyrimidin-1-yl)methoxy]ethyl 2-methylpropanoate

Structural Information

Molecular Formula
C18H22N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOC(=O)C(C)C)SC2=CC=CC=C2
InChI
InChI=1S/C18H22N2O5S/c1-12(2)17(22)25-10-9-24-11-20-16(13(3)15(21)19-18(20)23)26-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,19,21,23)
InChIKey
VSSFVKWPZFUJIW-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.12494 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13222 186.1
[M+Na]+ 401.11416 193.6
[M-H]- 377.11766 189.0
[M+NH4]+ 396.15876 195.2
[M+K]+ 417.08810 188.8
[M+H-H2O]+ 361.12220 177.0
[M+HCOO]- 423.12314 199.3
[M+CH3COO]- 437.13879 214.4
[M+Na-2H]- 399.09961 184.4
[M]+ 378.12439 193.1
[M]- 378.12549 193.1
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.