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]+ 311.07930 167.8
[M+Na]+ 333.06124 178.8
[M-H]- 309.06474 169.4
[M+NH4]+ 328.10584 181.7
[M+K]+ 349.03518 170.0
[M+H-H2O]+ 293.06928 166.4
[M+HCOO]- 355.07022 180.8
[M+CH3COO]- 369.08587 195.0
[M+Na-2H]- 331.04669 174.6
[M]+ 310.07147 172.2
[M]- 310.07257 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.