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]+ 405.238376 197.0
[M+Na]+ 427.220318 202.7
[M-H]- 403.223824 199.8
[M+NH4]+ 422.264923 207.2
[M+K]+ 443.194258 199.1
[M+H-H2O]+ 387.228360 187.3
[M+HCOO]- 449.229301 213.1
[M+CH3COO]- 463.244951 225.7
[M+Na-2H]- 425.205766 196.2
[M]+ 404.23055142 203.0
[M]- 404.23164858 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