CID 135465459

Chembl208215

Structural Information

Molecular Formula
C12H12ClN3O3
SMILES
CC1=C(C2=NN=C(C(=C2C(=C1O)Cl)C(=O)OC)N)C
InChI
InChI=1S/C12H12ClN3O3/c1-4-5(2)10(17)8(13)6-7(12(18)19-3)11(14)16-15-9(4)6/h17H,1-3H3,(H2,14,16)
InChIKey
SGWPFFPZBQWFDT-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-chloro-6-hydroxy-7,8-dimethylcinnoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.05673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.064006 160.7
[M+Na]+ 304.045948 173.0
[M-H]- 280.049454 162.3
[M+NH4]+ 299.090553 176.0
[M+K]+ 320.019888 168.3
[M+H-H2O]+ 264.053990 154.5
[M+HCOO]- 326.054931 175.6
[M+CH3COO]- 340.070581 201.9
[M+Na-2H]- 302.031396 163.6
[M]+ 281.05618142 165.3
[M]- 281.05727858 165.3
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.