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

literature stripe

Patent stripe

patents stripe