CID 3063187

Sr 95287

Structural Information

Molecular Formula

C₁₃H₁₂N₄O

SMILES

CC1=NN=C2N1N=CC(=C2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C13H12N4O/c1-9-15-16-13-7-11(8-14-17(9)13)10-3-5-12(18-2)6-4-10/h3-8H,1-2H3

InChIKey

BDZGIIJMZYANKY-UHFFFAOYSA-N

Compound name

7-(4-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 240.1011 Da
Monoisotopic Mass: 1.7
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]+	241.108376	153.5
[M+Na]+	263.090318	165.8
[M-H]-	239.093824	157.0
[M+NH4]+	258.134923	168.8
[M+K]+	279.064258	160.8
[M+H-H2O]+	223.098360	143.7
[M+HCOO]-	285.099301	174.9
[M+CH3COO]-	299.114951	166.4
[M+Na-2H]-	261.075766	160.9
[M]+	240.10055142	157.7
[M]-	240.10164858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe