CID 3012512

Chembl178000

Structural Information

Molecular Formula
C14H15ClN2O4
SMILES
CC(C)(C)C1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)Cl)C(=O)OC
InChI
InChI=1S/C14H15ClN2O4/c1-14(2,3)12-11(13(18)21-4)16(19)10-7-8(15)5-6-9(10)17(12)20/h5-7H,1-4H3
InChIKey
QOYJZZXANLQFAL-UHFFFAOYSA-N
Compound name
methyl 3-tert-butyl-7-chloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.07202 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.079296 167.8
[M+Na]+ 333.061238 178.8
[M-H]- 309.064744 169.4
[M+NH4]+ 328.105843 181.7
[M+K]+ 349.035178 170.0
[M+H-H2O]+ 293.069280 166.4
[M+HCOO]- 355.070221 180.8
[M+CH3COO]- 369.085871 195.0
[M+Na-2H]- 331.046686 174.6
[M]+ 310.07147142 172.2
[M]- 310.07256858 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.