CID 9822004

Schembl6087421

Structural Information

Molecular Formula
C23H26N2O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)C)C)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C23H26N2O2S/c1-6-20-21(26)24-23(27)25(13-18-9-14(2)7-15(3)10-18)22(20)28-19-11-16(4)8-17(5)12-19/h7-12H,6,13H2,1-5H3,(H,24,26,27)
InChIKey
VSEDXHSBWGNNER-UHFFFAOYSA-N
Compound name
1-[(3,5-dimethylphenyl)methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

394.1715 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17878 195.5
[M+Na]+ 417.16072 206.7
[M-H]- 393.16422 202.6
[M+NH4]+ 412.20532 205.1
[M+K]+ 433.13466 198.0
[M+H-H2O]+ 377.16876 185.7
[M+HCOO]- 439.16970 209.5
[M+CH3COO]- 453.18535 223.5
[M+Na-2H]- 415.14617 192.5
[M]+ 394.17095 200.9
[M]- 394.17205 200.9
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