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]+ 345.040326 173.1
[M+Na]+ 367.022268 184.7
[M-H]- 343.025774 174.1
[M+NH4]+ 362.066873 186.1
[M+K]+ 382.996208 175.2
[M+H-H2O]+ 327.030310 172.4
[M+HCOO]- 389.031251 180.8
[M+CH3COO]- 403.046901 200.6
[M+Na-2H]- 365.007716 178.3
[M]+ 344.03250142 178.8
[M]- 344.03359858 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.