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]+ 259.107706 156.9
[M+Na]+ 281.089648 165.9
[M-H]- 257.093154 160.2
[M+NH4]+ 276.134253 170.4
[M+K]+ 297.063588 161.7
[M+H-H2O]+ 241.097690 148.2
[M+HCOO]- 303.098631 177.1
[M+CH3COO]- 317.114281 193.8
[M+Na-2H]- 279.075096 161.3
[M]+ 258.09988142 158.5
[M]- 258.10097858 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