CID 214703

Butyric acid, 5-ester with 5-(3-hydroxypropyl)-5-phenylbarbituric acid

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CCCC(=O)OCCCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5/c1-2-7-13(20)24-11-6-10-17(12-8-4-3-5-9-12)14(21)18-16(23)19-15(17)22/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,18,19,21,22,23)
InChIKey
AEANSOICQCJIBN-UHFFFAOYSA-N
Compound name
3-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)propyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.144476 176.8
[M+Na]+ 355.126418 182.3
[M-H]- 331.129924 177.3
[M+NH4]+ 350.171023 188.0
[M+K]+ 371.100358 177.9
[M+H-H2O]+ 315.134460 168.5
[M+HCOO]- 377.135401 190.9
[M+CH3COO]- 391.151051 203.3
[M+Na-2H]- 353.111866 177.8
[M]+ 332.13665142 175.2
[M]- 332.13774858 175.2
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.