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

literature stripe

Patent stripe

patents stripe