CID 474617

Schembl7073641

Structural Information

Molecular Formula
C21H28N2O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=O)N2CC3CC3(CO)CO)C(C)C)C
InChI
InChI=1S/C21H28N2O4S/c1-12(2)17-18(26)22-20(27)23(9-15-8-21(15,10-24)11-25)19(17)28-16-6-13(3)5-14(4)7-16/h5-7,12,15,24-25H,8-11H2,1-4H3,(H,22,26,27)
InChIKey
OTBAFBALVUMIAF-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.17697 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18425 190.4
[M+Na]+ 427.16619 200.4
[M-H]- 403.16969 194.7
[M+NH4]+ 422.21079 195.4
[M+K]+ 443.14013 192.7
[M+H-H2O]+ 387.17423 183.5
[M+HCOO]- 449.17517 200.8
[M+CH3COO]- 463.19082 220.8
[M+Na-2H]- 425.15164 187.7
[M]+ 404.17642 197.7
[M]- 404.17752 197.7
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.