CID 3012513

Chembl178069

Structural Information

Molecular Formula
C14H14Cl2N2O4
SMILES
CC(C)(C)C1=C([N+](=O)C2=CC(=C(C=C2N1[O-])Cl)Cl)C(=O)OC
InChI
InChI=1S/C14H14Cl2N2O4/c1-14(2,3)12-11(13(19)22-4)17(20)9-5-7(15)8(16)6-10(9)18(12)21/h5-6H,1-4H3
InChIKey
FZEQIOHXXIWEJI-UHFFFAOYSA-N
Compound name
methyl 3-tert-butyl-6,7-dichloro-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.03305 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04033 173.1
[M+Na]+ 367.02227 184.7
[M-H]- 343.02577 174.1
[M+NH4]+ 362.06687 186.1
[M+K]+ 382.99621 175.2
[M+H-H2O]+ 327.03031 172.4
[M+HCOO]- 389.03125 180.8
[M+CH3COO]- 403.04690 200.6
[M+Na-2H]- 365.00772 178.3
[M]+ 344.03250 178.8
[M]- 344.03360 178.8
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.