CID 453699

3'-ch2ohhept

Structural Information

Molecular Formula
C15H18N2O5S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)CO
InChI
InChI=1S/C15H18N2O5S/c1-10-13(20)16-15(21)17(9-22-6-5-18)14(10)23-12-4-2-3-11(7-12)8-19/h2-4,7,18-19H,5-6,8-9H2,1H3,(H,16,20,21)
InChIKey
RFCNPZGJZVOHMW-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-[3-(hydroxymethyl)phenyl]sulfanyl-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.09363 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10091 174.7
[M+Na]+ 361.08285 183.7
[M-H]- 337.08635 175.5
[M+NH4]+ 356.12745 184.5
[M+K]+ 377.05679 177.4
[M+H-H2O]+ 321.09089 166.5
[M+HCOO]- 383.09183 187.7
[M+CH3COO]- 397.10748 202.1
[M+Na-2H]- 359.06830 174.9
[M]+ 338.09308 179.3
[M]- 338.09418 179.3
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.