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 157.9
[M+Na]+ 281.08965 172.2
[M+NH4]+ 276.13425 164.1
[M+K]+ 297.06359 166.1
[M-H]- 257.09315 159.7
[M+Na-2H]- 279.07510 165.4
[M]+ 258.09988 160.3
[M]- 258.10098 160.3
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