CID 40770

Barbituric acid, 5,5-diallyl-1,3-dicyclohexyl-2-thio-

Structural Information

Molecular Formula
C22H32N2O2S
SMILES
C=CCC1(C(=O)N(C(=S)N(C1=O)C2CCCCC2)C3CCCCC3)CC=C
InChI
InChI=1S/C22H32N2O2S/c1-3-15-22(16-4-2)19(25)23(17-11-7-5-8-12-17)21(27)24(20(22)26)18-13-9-6-10-14-18/h3-4,17-18H,1-2,5-16H2
InChIKey
KWSMOHNJZDTXGU-UHFFFAOYSA-N
Compound name
1,3-dicyclohexyl-5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.21844 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.22572 195.7
[M+Na]+ 411.20766 197.7
[M-H]- 387.21116 199.6
[M+NH4]+ 406.25226 206.3
[M+K]+ 427.18160 190.9
[M+H-H2O]+ 371.21570 186.3
[M+HCOO]- 433.21664 199.5
[M+CH3COO]- 447.23229 219.9
[M+Na-2H]- 409.19311 188.9
[M]+ 388.21789 187.2
[M]- 388.21899 187.2
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.