CID 135418885

Butylimino-2-diethyl-5,5-barbituric acid

Structural Information

Molecular Formula
C12H21N3O2
SMILES
CCCCN=C1NC(=O)C(C(=O)N1)(CC)CC
InChI
InChI=1S/C12H21N3O2/c1-4-7-8-13-11-14-9(16)12(5-2,6-3)10(17)15-11/h4-8H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
FMQJGPODQNXGBM-UHFFFAOYSA-N
Compound name
2-butylimino-5,5-diethyl-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.16338 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.17066 156.5
[M+Na]+ 262.15260 162.9
[M-H]- 238.15610 155.5
[M+NH4]+ 257.19720 172.9
[M+K]+ 278.12654 159.4
[M+H-H2O]+ 222.16064 150.0
[M+HCOO]- 284.16158 173.7
[M+CH3COO]- 298.17723 193.2
[M+Na-2H]- 260.13805 159.3
[M]+ 239.16283 153.9
[M]- 239.16393 153.9
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.