CID 453707

3'-meohept

Structural Information

Molecular Formula
C15H18N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)OC
InChI
InChI=1S/C15H18N2O5S/c1-10-13(19)16-15(20)17(9-22-7-6-18)14(10)23-12-5-3-4-11(8-12)21-2/h3-5,8,18H,6-7,9H2,1-2H3,(H,16,19,20)
InChIKey
VDJSZCISAWKVQA-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-(3-methoxyphenyl)sulfanyl-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

338.09363 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10091 174.5
[M+Na]+ 361.08285 184.0
[M-H]- 337.08635 176.8
[M+NH4]+ 356.12745 185.0
[M+K]+ 377.05679 178.5
[M+H-H2O]+ 321.09089 166.0
[M+HCOO]- 383.09183 189.0
[M+CH3COO]- 397.10748 204.2
[M+Na-2H]- 359.06830 175.1
[M]+ 338.09308 180.9
[M]- 338.09418 180.9
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

patents stripe