CID 474594

Schembl7070966

Structural Information

Molecular Formula
C22H28N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=CCC(C3)CO)C(C)C)C
InChI
InChI=1S/C22H28N2O3S/c1-13(2)19-20(26)23-22(27)24(11-16-5-6-17(10-16)12-25)21(19)28-18-8-14(3)7-15(4)9-18/h5,7-9,13,17,25H,6,10-12H2,1-4H3,(H,23,26,27)
InChIKey
NCGDELSEMJJJCD-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-1-[[4-(hydroxymethyl)cyclopenten-1-yl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

400.18207 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18935 196.3
[M+Na]+ 423.17129 205.0
[M-H]- 399.17479 201.9
[M+NH4]+ 418.21589 206.5
[M+K]+ 439.14523 197.6
[M+H-H2O]+ 383.17933 188.2
[M+HCOO]- 445.18027 208.0
[M+CH3COO]- 459.19592 220.2
[M+Na-2H]- 421.15674 189.8
[M]+ 400.18152 199.8
[M]- 400.18262 199.8
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.