CID 58945624

1300690-48-5

Structural Information

Molecular Formula

C₁₆H₁₁N₃O₂

SMILES

CC1=C(C=C(C=C1)C(=O)O)C#CC2=CN=C3N2N=CC=C3

InChI

InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)

InChIKey

SCMPXDBRMCTALZ-UHFFFAOYSA-N

Compound name

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 277.0851 Da
Monoisotopic Mass: 2.3
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]+	278.092376	166.3
[M+Na]+	300.074318	178.6
[M-H]-	276.077824	166.2
[M+NH4]+	295.118923	178.2
[M+K]+	316.048258	170.2
[M+H-H2O]+	260.082360	150.6
[M+HCOO]-	322.083301	179.8
[M+CH3COO]-	336.098951	175.5
[M+Na-2H]-	298.059766	168.7
[M]+	277.08455142	162.1
[M]-	277.08564858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe