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]+ 269.149576 163.4
[M+Na]+ 291.131518 169.4
[M-H]- 267.135024 162.5
[M+NH4]+ 286.176123 178.2
[M+K]+ 307.105458 167.5
[M+H-H2O]+ 251.139560 155.6
[M+HCOO]- 313.140501 182.6
[M+CH3COO]- 327.156151 194.0
[M+Na-2H]- 289.116966 163.6
[M]+ 268.14175142 167.9
[M]- 268.14284858 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.