CID 757032

53960-10-4

Structural Information

Molecular Formula
C10H8N2O3
SMILES
COC(=O)C1=NNC(=O)C2=CC=CC=C21
InChI
InChI=1S/C10H8N2O3/c1-15-10(14)8-6-4-2-3-5-7(6)9(13)12-11-8/h2-5H,1H3,(H,12,13)
InChIKey
MKUYKCWVZJBMOA-UHFFFAOYSA-N
Compound name
methyl 4-oxo-3H-phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

204.0535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.1
[M+Na]+ 227.042718 150.2
[M-H]- 203.046224 141.2
[M+NH4]+ 222.087323 157.0
[M+K]+ 243.016658 146.9
[M+H-H2O]+ 187.050760 132.8
[M+HCOO]- 249.051701 160.1
[M+CH3COO]- 263.067351 181.7
[M+Na-2H]- 225.028166 148.1
[M]+ 204.05295142 141.3
[M]- 204.05404858 141.3
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