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]+ 273.12338 161.2
[M+Na]+ 295.10532 170.8
[M-H]- 271.10882 164.7
[M+NH4]+ 290.14992 174.5
[M+K]+ 311.07926 166.4
[M+H-H2O]+ 255.11336 152.6
[M+HCOO]- 317.11430 181.1
[M+CH3COO]- 331.12995 198.1
[M+Na-2H]- 293.09077 164.3
[M]+ 272.11555 163.7
[M]- 272.11665 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.