CID 28927

5-butyl-1-phenylbarbituric acid

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CCCCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,17,19)
InChIKey
FUSQPEGOVZRRBP-UHFFFAOYSA-N
Compound name
5-butyl-1-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.7
[M+Na]+ 283.10532 167.2
[M-H]- 259.10882 162.1
[M+NH4]+ 278.14992 173.1
[M+K]+ 299.07926 162.5
[M+H-H2O]+ 243.11336 151.2
[M+HCOO]- 305.11430 176.7
[M+CH3COO]- 319.12995 194.4
[M+Na-2H]- 281.09077 161.5
[M]+ 260.11555 157.4
[M]- 260.11665 157.4
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