CID 50934

2-octyldihydroglyoxaline acid oxalate

Structural Information

Molecular Formula
C13H20N2O4
SMILES
CCCCCCCCC1=NC=CN1OC(=O)C(=O)O
InChI
InChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-11-14-9-10-15(11)19-13(18)12(16)17/h9-10H,2-8H2,1H3,(H,16,17)
InChIKey
QLTBHWUAJLAJMI-UHFFFAOYSA-N
Compound name
2-(2-octylimidazol-1-yl)oxy-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1423 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14958 163.4
[M+Na]+ 291.13152 169.4
[M-H]- 267.13502 162.5
[M+NH4]+ 286.17612 178.2
[M+K]+ 307.10546 167.5
[M+H-H2O]+ 251.13956 155.6
[M+HCOO]- 313.14050 182.6
[M+CH3COO]- 327.15615 194.0
[M+Na-2H]- 289.11697 163.6
[M]+ 268.14175 167.9
[M]- 268.14285 167.9
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.