CID 476831

Schembl7219572

Structural Information

Molecular Formula
C16H18N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCOC(=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O5S/c1-11-14(20)17-16(21)18(10-22-8-9-23-12(2)19)15(11)24-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20,21)
InChIKey
JGEYJWLKZLPOQX-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

350.09363 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10091 177.9
[M+Na]+ 373.08285 186.6
[M-H]- 349.08635 181.1
[M+NH4]+ 368.12745 188.2
[M+K]+ 389.05679 181.7
[M+H-H2O]+ 333.09089 169.0
[M+HCOO]- 395.09183 192.8
[M+CH3COO]- 409.10748 207.7
[M+Na-2H]- 371.06830 178.0
[M]+ 350.09308 184.7
[M]- 350.09418 184.7
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.