CID 15957803

Schembl6086514

Structural Information

Molecular Formula
C24H23N3O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC3=CC=CC=C3C=C2)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C24H23N3O2S/c1-4-20-22(28)26-24(29)27(23(20)30-19-12-15(2)11-16(3)13-19)14-18-10-9-17-7-5-6-8-21(17)25-18/h5-13H,4,14H2,1-3H3,(H,26,28,29)
InChIKey
CUVCNJVAJQVQEB-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

417.1511 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15838 203.0
[M+Na]+ 440.14032 214.1
[M-H]- 416.14382 209.0
[M+NH4]+ 435.18492 210.5
[M+K]+ 456.11426 204.4
[M+H-H2O]+ 400.14836 191.9
[M+HCOO]- 462.14930 214.9
[M+CH3COO]- 476.16495 211.6
[M+Na-2H]- 438.12577 203.3
[M]+ 417.15055 207.2
[M]- 417.15165 207.2
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

patents stripe