CID 483493

Chembl563355

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H22N2O2S/c1-4-18-19(24)22-21(25)23(13-16-8-6-5-7-9-16)20(18)26-17-11-14(2)10-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,22,24,25)
InChIKey
KVVWPXZPVSGWFT-UHFFFAOYSA-N
Compound name
1-benzyl-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

366.1402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 187.2
[M+Na]+ 389.12942 197.7
[M-H]- 365.13292 193.9
[M+NH4]+ 384.17402 197.4
[M+K]+ 405.10336 189.2
[M+H-H2O]+ 349.13746 177.4
[M+HCOO]- 411.13840 202.0
[M+CH3COO]- 425.15405 197.3
[M+Na-2H]- 387.11487 186.5
[M]+ 366.13965 191.0
[M]- 366.14075 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.