CID 3012510

Chembl175777

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])C(C)(C)C)C(=O)OC
InChI
InChI=1S/C16H20N2O4/c1-9-7-11-12(8-10(9)2)18(21)14(16(3,4)5)13(17(11)20)15(19)22-6/h7-8H,1-6H3
InChIKey
PACZQHOSTDOMLP-UHFFFAOYSA-N
Compound name
methyl 3-tert-butyl-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.1423 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 170.6
[M+Na]+ 327.13152 181.3
[M-H]- 303.13502 172.7
[M+NH4]+ 322.17612 184.3
[M+K]+ 343.10546 173.4
[M+H-H2O]+ 287.13956 168.4
[M+HCOO]- 349.14050 187.5
[M+CH3COO]- 363.15615 198.5
[M+Na-2H]- 325.11697 176.4
[M]+ 304.14175 174.1
[M]- 304.14285 174.1
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.