CID 461801

3-cinnolinecarboxylic acid, 4-amino-6,7-dichloro-, hydrate

Structural Information

Molecular Formula
C9H5Cl2N3O2
SMILES
C1=C2C(=CC(=C1Cl)Cl)N=NC(=C2N)C(=O)O
InChI
InChI=1S/C9H5Cl2N3O2/c10-4-1-3-6(2-5(4)11)13-14-8(7(3)12)9(15)16/h1-2H,(H2,12,13)(H,15,16)
InChIKey
IMBXVSYZRSVZCD-UHFFFAOYSA-N
Compound name
4-amino-6,7-dichlorocinnoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.9759 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.98318 147.9
[M+Na]+ 279.96512 160.1
[M-H]- 255.96862 148.4
[M+NH4]+ 275.00972 164.0
[M+K]+ 295.93906 154.1
[M+H-H2O]+ 239.97316 142.6
[M+HCOO]- 301.97410 158.6
[M+CH3COO]- 315.98975 193.2
[M+Na-2H]- 277.95057 153.2
[M]+ 256.97535 150.4
[M]- 256.97645 150.4
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.