CID 5011771

3-[3-(4-methylphenyl)-6-oxopyridazin-1(6h)-yl]propanoic acid

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCC(=O)O
InChI
InChI=1S/C14H14N2O3/c1-10-2-4-11(5-3-10)12-6-7-13(17)16(15-12)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKey
DREIEBOUXLZJCA-UHFFFAOYSA-N
Compound name
3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.10043 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 156.9
[M+Na]+ 281.08965 165.9
[M-H]- 257.09315 160.2
[M+NH4]+ 276.13425 170.4
[M+K]+ 297.06359 161.7
[M+H-H2O]+ 241.09769 148.2
[M+HCOO]- 303.09863 177.1
[M+CH3COO]- 317.11428 193.8
[M+Na-2H]- 279.07510 161.3
[M]+ 258.09988 158.5
[M]- 258.10098 158.5
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