CID 2396446

3-butyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-2-3-8-15-12(16)10-7-5-4-6-9(10)11(14-15)13(17)18/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKey
OWSDLAPHEMKEAS-UHFFFAOYSA-N
Compound name
3-butyl-4-oxophthalazine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 153.7
[M+Na]+ 269.08967 163.3
[M-H]- 245.09317 154.6
[M+NH4]+ 264.13427 169.1
[M+K]+ 285.06361 159.3
[M+H-H2O]+ 229.09771 146.0
[M+HCOO]- 291.09865 172.6
[M+CH3COO]- 305.11430 192.6
[M+Na-2H]- 267.07512 159.3
[M]+ 246.09990 156.4
[M]- 246.10100 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.