CID 9862341

Chembl560783

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C18H22N2O2S/c1-4-15-16(21)19-18(22)20(10-13-5-6-13)17(15)23-14-8-11(2)7-12(3)9-14/h7-9,13H,4-6,10H2,1-3H3,(H,19,21,22)
InChIKey
WLXIJLBHOZKHSY-UHFFFAOYSA-N
Compound name
1-(cyclopropylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

330.1402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 176.3
[M+Na]+ 353.12942 188.1
[M-H]- 329.13292 183.4
[M+NH4]+ 348.17402 183.8
[M+K]+ 369.10336 179.8
[M+H-H2O]+ 313.13746 167.7
[M+HCOO]- 375.13840 191.6
[M+CH3COO]- 389.15405 210.8
[M+Na-2H]- 351.11487 175.0
[M]+ 330.13965 182.6
[M]- 330.14075 182.6
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.