CID 26662

Barbituric acid, 5-butyl-1,3-diphenyl-2-thio-

Structural Information

Molecular Formula
C20H20N2O2S
SMILES
CCCCC1C(=O)N(C(=S)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O2S/c1-2-3-14-17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
InChIKey
YHZNSJYEXQJKQP-UHFFFAOYSA-N
Compound name
5-butyl-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.12454 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13182 183.9
[M+Na]+ 375.11376 191.6
[M-H]- 351.11726 190.6
[M+NH4]+ 370.15836 194.6
[M+K]+ 391.08770 184.3
[M+H-H2O]+ 335.12180 173.8
[M+HCOO]- 397.12274 196.6
[M+CH3COO]- 411.13839 213.4
[M+Na-2H]- 373.09921 182.0
[M]+ 352.12399 183.9
[M]- 352.12509 183.9
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.