CID 309056

1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=CC2=C(C=C1C(=O)O)C(=O)NNC2=O
InChI
InChI=1S/C9H6N2O4/c12-7-5-2-1-4(9(14)15)3-6(5)8(13)11-10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
InChIKey
FXXJJBDOKNNGQF-UHFFFAOYSA-N
Compound name
1,4-dioxo-2,3-dihydrophthalazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

206.03276 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 138.6
[M+Na]+ 229.021978 149.2
[M-H]- 205.025484 137.6
[M+NH4]+ 224.066583 154.1
[M+K]+ 244.995918 144.5
[M+H-H2O]+ 189.030020 132.2
[M+HCOO]- 251.030961 156.2
[M+CH3COO]- 265.046611 177.4
[M+Na-2H]- 227.007426 145.4
[M]+ 206.03221142 137.1
[M]- 206.03330858 137.1
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

patents stripe