CID 214001

Barbituric acid, 1,3-bis(butoxymethyl)-5-ethyl-5-phenyl-

Structural Information

Molecular Formula
C22H32N2O5
SMILES
CCCCOCN1C(=O)C(C(=O)N(C1=O)COCCCC)(CC)C2=CC=CC=C2
InChI
InChI=1S/C22H32N2O5/c1-4-7-14-28-16-23-19(25)22(6-3,18-12-10-9-11-13-18)20(26)24(21(23)27)17-29-15-8-5-2/h9-13H,4-8,14-17H2,1-3H3
InChIKey
AQEFRZWUGXKHCV-UHFFFAOYSA-N
Compound name
1,3-bis(butoxymethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.2311 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23838 197.0
[M+Na]+ 427.22032 202.7
[M-H]- 403.22382 199.8
[M+NH4]+ 422.26492 207.2
[M+K]+ 443.19426 199.1
[M+H-H2O]+ 387.22836 187.3
[M+HCOO]- 449.22930 213.1
[M+CH3COO]- 463.24495 225.7
[M+Na-2H]- 425.20577 196.2
[M]+ 404.23055 203.0
[M]- 404.23165 203.0
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