CID 15957767

Schembl6086507

Structural Information

Molecular Formula
C25H24N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC3=CC=CC=C3C=C2)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C25H24N2O2S/c1-4-22-23(28)26-25(29)27(24(22)30-21-12-16(2)11-17(3)13-21)15-18-9-10-19-7-5-6-8-20(19)14-18/h5-14H,4,15H2,1-3H3,(H,26,28,29)
InChIKey
HYTYSFDPXGXWJP-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(naphthalen-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

416.15585 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16313 202.2
[M+Na]+ 439.14507 212.9
[M-H]- 415.14857 209.5
[M+NH4]+ 434.18967 211.1
[M+K]+ 455.11901 203.4
[M+H-H2O]+ 399.15311 191.5
[M+HCOO]- 461.15405 215.2
[M+CH3COO]- 475.16970 211.2
[M+Na-2H]- 437.13052 202.1
[M]+ 416.15530 206.4
[M]- 416.15640 206.4
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