CID 3064871

5-butyloxaluric acid methyl ester

Structural Information

Molecular Formula
C8H14N2O4
SMILES
CCCCNC(=O)NC(=O)C(=O)OC
InChI
InChI=1S/C8H14N2O4/c1-3-4-5-9-8(13)10-6(11)7(12)14-2/h3-5H2,1-2H3,(H2,9,10,11,13)
InChIKey
SMECZHUPBDKVMP-UHFFFAOYSA-N
Compound name
methyl 2-(butylcarbamoylamino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

202.09535 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10263 145.3
[M+Na]+ 225.08457 150.3
[M-H]- 201.08807 145.5
[M+NH4]+ 220.12917 163.8
[M+K]+ 241.05851 151.1
[M+H-H2O]+ 185.09261 139.3
[M+HCOO]- 247.09355 169.1
[M+CH3COO]- 261.10920 187.7
[M+Na-2H]- 223.07002 148.0
[M]+ 202.09480 147.0
[M]- 202.09590 147.0
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