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

74
Patents

277.0851 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09238 166.3
[M+Na]+ 300.07432 178.6
[M-H]- 276.07782 166.2
[M+NH4]+ 295.11892 178.2
[M+K]+ 316.04826 170.2
[M+H-H2O]+ 260.08236 150.6
[M+HCOO]- 322.08330 179.8
[M+CH3COO]- 336.09895 175.5
[M+Na-2H]- 298.05977 168.7
[M]+ 277.08455 162.1
[M]- 277.08565 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe