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 164.1
[M+Na]+ 291.13152 172.0
[M+NH4]+ 286.17612 168.1
[M+K]+ 307.10546 169.9
[M-H]- 267.13502 161.2
[M+Na-2H]- 289.11697 165.3
[M]+ 268.14175 163.8
[M]- 268.14285 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.