CID 474613

1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H26N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2(CO)CO)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H26N2O4S/c1-4-16-17(25)21-19(26)22(9-14-8-20(14,10-23)11-24)18(16)27-15-6-12(2)5-13(3)7-15/h5-7,14,23-24H,4,8-11H2,1-3H3,(H,21,25,26)
InChIKey
OJHPWSDPLIQBOQ-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.16132 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16860 188.1
[M+Na]+ 413.15054 198.8
[M-H]- 389.15404 192.5
[M+NH4]+ 408.19514 193.7
[M+K]+ 429.12448 190.7
[M+H-H2O]+ 373.15858 180.9
[M+HCOO]- 435.15952 199.6
[M+CH3COO]- 449.17517 217.1
[M+Na-2H]- 411.13599 186.6
[M]+ 390.16077 195.5
[M]- 390.16187 195.5
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.