CID 3046134

1,3-bis(carboxymethyl)barbital

Structural Information

Molecular Formula
C12H16N2O7
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)O)CC(=O)O)CC
InChI
InChI=1S/C12H16N2O7/c1-3-12(4-2)9(19)13(5-7(15)16)11(21)14(10(12)20)6-8(17)18/h3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
WTLLWDCEIUNKQK-UHFFFAOYSA-N
Compound name
2-[3-(carboxymethyl)-5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.09576 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10304 159.1
[M+Na]+ 323.08498 167.0
[M-H]- 299.08848 157.6
[M+NH4]+ 318.12958 172.4
[M+K]+ 339.05892 165.7
[M+H-H2O]+ 283.09302 153.9
[M+HCOO]- 345.09396 173.1
[M+CH3COO]- 359.10961 200.7
[M+Na-2H]- 321.07043 158.7
[M]+ 300.09521 161.1
[M]- 300.09631 161.1
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