CID 381987

161373-47-3

Structural Information

Molecular Formula
C9H6ClN3O2
SMILES
C1=CC2=C(C=C1Cl)N=NC(=C2N)C(=O)O
InChI
InChI=1S/C9H6ClN3O2/c10-4-1-2-5-6(3-4)12-13-8(7(5)11)9(14)15/h1-3H,(H2,11,12)(H,14,15)
InChIKey
BADWGFOQGQMHJZ-UHFFFAOYSA-N
Compound name
4-amino-7-chlorocinnoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.01485 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.022126 143.0
[M+Na]+ 246.004068 154.1
[M-H]- 222.007574 143.9
[M+NH4]+ 241.048673 159.7
[M+K]+ 261.978008 149.1
[M+H-H2O]+ 206.012110 136.7
[M+HCOO]- 268.013051 158.8
[M+CH3COO]- 282.028701 187.4
[M+Na-2H]- 243.989516 149.8
[M]+ 223.01430142 144.0
[M]- 223.01539858 144.0
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.