CID 15957819

3-furancarboxylic acid, 2-[[6-[(3,5-dimethylphenyl)thio]-5-ethyl-3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl]methyl]-, methyl ester

Structural Information

Molecular Formula
C21H22N2O5S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C(C=CO2)C(=O)OC)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H22N2O5S/c1-5-15-18(24)22-21(26)23(11-17-16(6-7-28-17)20(25)27-4)19(15)29-14-9-12(2)8-13(3)10-14/h6-10H,5,11H2,1-4H3,(H,22,24,26)
InChIKey
MLCAWKZLMVGMPC-UHFFFAOYSA-N
Compound name
methyl 2-[[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.12494 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13222 197.8
[M+Na]+ 437.11416 208.5
[M-H]- 413.11766 206.2
[M+NH4]+ 432.15876 206.7
[M+K]+ 453.08810 203.6
[M+H-H2O]+ 397.12220 189.4
[M+HCOO]- 459.12314 212.5
[M+CH3COO]- 473.13879 222.5
[M+Na-2H]- 435.09961 193.8
[M]+ 414.12439 206.6
[M]- 414.12549 206.6
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