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]+ 282.06401 160.7
[M+Na]+ 304.04595 173.0
[M-H]- 280.04945 162.3
[M+NH4]+ 299.09055 176.0
[M+K]+ 320.01989 168.3
[M+H-H2O]+ 264.05399 154.5
[M+HCOO]- 326.05493 175.6
[M+CH3COO]- 340.07058 201.9
[M+Na-2H]- 302.03140 163.6
[M]+ 281.05618 165.3
[M]- 281.05728 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.