CID 135439596

199851-98-4

Structural Information

Molecular Formula
C19H24N2O3S
SMILES
CCC1=C(N=C(NC1=O)SCC2OCCO2)CC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C19H24N2O3S/c1-4-15-16(10-14-8-12(2)7-13(3)9-14)20-19(21-18(15)22)25-11-17-23-5-6-24-17/h7-9,17H,4-6,10-11H2,1-3H3,(H,20,21,22)
InChIKey
MFGLFBGMBPQLNF-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-2-(1,3-dioxolan-2-ylmethylsulfanyl)-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15076 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15804 186.6
[M+Na]+ 383.13998 195.3
[M-H]- 359.14348 194.3
[M+NH4]+ 378.18458 196.3
[M+K]+ 399.11392 191.2
[M+H-H2O]+ 343.14802 178.4
[M+HCOO]- 405.14896 198.9
[M+CH3COO]- 419.16461 196.7
[M+Na-2H]- 381.12543 184.0
[M]+ 360.15021 191.0
[M]- 360.15131 191.0
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.