CID 54711003

5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2h)-one(2-)

Structural Information

Molecular Formula
C10H8ClN3O5
SMILES
C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)O)/O
InChI
InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-
InChIKey
RXGRVLKXOCEHND-HTNNJDHISA-N
Compound name
(2E,4Z)-6-(4-amino-5-chloro-6-oxopyridazin-1-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.01526 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02254 155.9
[M+Na]+ 308.00448 165.0
[M-H]- 284.00798 154.6
[M+NH4]+ 303.04908 168.0
[M+K]+ 323.97842 160.2
[M+H-H2O]+ 268.01252 149.8
[M+HCOO]- 330.01346 169.6
[M+CH3COO]- 344.02911 194.2
[M+Na-2H]- 305.98993 156.2
[M]+ 285.01471 156.4
[M]- 285.01581 156.4
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.