CID 3084592

Temodox

Structural Information

Molecular Formula
C12H12N2O5
SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)OCCO
InChI
InChI=1S/C12H12N2O5/c1-8-11(12(16)19-7-6-15)14(18)10-5-3-2-4-9(10)13(8)17/h2-5,15H,6-7H2,1H3
InChIKey
LCXUVCBDYBZRGC-UHFFFAOYSA-N
Compound name
2-hydroxyethyl 3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

264.07462 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.081896 155.5
[M+Na]+ 287.063838 165.0
[M-H]- 263.067344 155.7
[M+NH4]+ 282.108443 169.1
[M+K]+ 303.037778 157.1
[M+H-H2O]+ 247.071880 152.8
[M+HCOO]- 309.072821 174.1
[M+CH3COO]- 323.088471 183.9
[M+Na-2H]- 285.049286 163.0
[M]+ 264.07407142 157.0
[M]- 264.07516858 157.0
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

No patent data available for this compound.