CID 15957820

Schembl6087839

Structural Information

Molecular Formula
C22H24N2O5S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3=C(C=CO3)C(=O)OC)C(C)C)C
InChI
InChI=1S/C22H24N2O5S/c1-12(2)18-19(25)23-22(27)24(11-17-16(6-7-29-17)21(26)28-5)20(18)30-15-9-13(3)8-14(4)10-15/h6-10,12H,11H2,1-5H3,(H,23,25,27)
InChIKey
FVAXHAYVMAIANO-UHFFFAOYSA-N
Compound name
methyl 2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

428.1406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14788 201.5
[M+Na]+ 451.12982 211.3
[M-H]- 427.13332 209.8
[M+NH4]+ 446.17442 209.7
[M+K]+ 467.10376 206.9
[M+H-H2O]+ 411.13786 193.1
[M+HCOO]- 473.13880 214.9
[M+CH3COO]- 487.15445 226.3
[M+Na-2H]- 449.11527 196.1
[M]+ 428.14005 210.1
[M]- 428.14115 210.1
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