CID 24252568

853334-27-7

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₃

SMILES

CC1=CC(=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)O)C

InChI

InChI=1S/C14H14N2O3/c1-9-3-4-11(10(2)7-9)12-5-6-13(17)16(15-12)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19)

InChIKey

SEMQOMFUPCHVGY-UHFFFAOYSA-N

Compound name

2-[3-(2,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.10043 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.107706	156.6
[M+Na]+	281.089648	166.6
[M-H]-	257.093154	160.4
[M+NH4]+	276.134253	170.5
[M+K]+	297.063588	162.5
[M+H-H2O]+	241.097690	148.3
[M+HCOO]-	303.098631	176.8
[M+CH3COO]-	317.114281	195.1
[M+Na-2H]-	279.075096	160.3
[M]+	258.09988142	158.7
[M]-	258.10097858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.