CID 2440044

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

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)O
InChI
InChI=1S/C14H16N2O3/c1-2-3-6-9-16-13(17)11-8-5-4-7-10(11)12(15-16)14(18)19/h4-5,7-8H,2-3,6,9H2,1H3,(H,18,19)
InChIKey
QNAOZDDPIAUCHN-UHFFFAOYSA-N
Compound name
4-oxo-3-pentylphthalazine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

260.1161 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.123376 158.3
[M+Na]+ 283.105318 167.4
[M-H]- 259.108824 159.0
[M+NH4]+ 278.149923 173.1
[M+K]+ 299.079258 163.2
[M+H-H2O]+ 243.113360 150.4
[M+HCOO]- 305.114301 176.9
[M+CH3COO]- 319.129951 195.6
[M+Na-2H]- 281.090766 163.4
[M]+ 260.11555142 161.4
[M]- 260.11664858 161.4
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

No patent data available for this compound.