CID 2026545

1-benzyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1=CC=C(C=C1)CN2C(=O)C=CC(=N2)C(=O)O
InChI
InChI=1S/C12H10N2O3/c15-11-7-6-10(12(16)17)13-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
InChIKey
MTSJTBMELMDWBI-UHFFFAOYSA-N
Compound name
1-benzyl-6-oxopyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

230.06914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 147.9
[M+Na]+ 253.058358 156.9
[M-H]- 229.061864 151.1
[M+NH4]+ 248.102963 162.2
[M+K]+ 269.032298 153.1
[M+H-H2O]+ 213.066400 139.4
[M+HCOO]- 275.067341 168.8
[M+CH3COO]- 289.082991 186.6
[M+Na-2H]- 251.043806 154.1
[M]+ 230.06859142 148.4
[M]- 230.06968858 148.4
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

patents stripe