CID 15567683

5-(5-allyl-2,4,6-trioxohexahydro-5-pyrimidinyl)pentanoic acid

Structural Information

Molecular Formula
C12H16N2O5
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)CCCCC(=O)O
InChI
InChI=1S/C12H16N2O5/c1-2-6-12(7-4-3-5-8(15)16)9(17)13-11(19)14-10(12)18/h2H,1,3-7H2,(H,15,16)(H2,13,14,17,18,19)
InChIKey
DYDMZKDSEWJVEB-UHFFFAOYSA-N
Compound name
5-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.10593 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 158.9
[M+Na]+ 291.09515 165.2
[M-H]- 267.09865 155.1
[M+NH4]+ 286.13975 172.4
[M+K]+ 307.06909 160.9
[M+H-H2O]+ 251.10319 153.2
[M+HCOO]- 313.10413 171.9
[M+CH3COO]- 327.11978 190.0
[M+Na-2H]- 289.08060 159.6
[M]+ 268.10538 155.7
[M]- 268.10648 155.7
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.