CID 56684062

853334-26-6

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CC1=CC(=C(C=C1)C2=NN(C(=O)C=C2)CCC(=O)O)C
InChI
InChI=1S/C15H16N2O3/c1-10-3-4-12(11(2)9-10)13-5-6-14(18)17(16-13)8-7-15(19)20/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKey
WSWRPCCJQYYKSN-UHFFFAOYSA-N
Compound name
3-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 161.2
[M+Na]+ 295.105318 170.8
[M-H]- 271.108824 164.7
[M+NH4]+ 290.149923 174.5
[M+K]+ 311.079258 166.4
[M+H-H2O]+ 255.113360 152.6
[M+HCOO]- 317.114301 181.1
[M+CH3COO]- 331.129951 198.1
[M+Na-2H]- 293.090766 164.3
[M]+ 272.11555142 163.7
[M]- 272.11664858 163.7
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.