CID 3021729

Ci-930

Structural Information

Molecular Formula

C₁₄H₁₄N₄O

SMILES

CC1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3

InChI

InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19)

InChIKey

AEZZPAQOEUQNBB-UHFFFAOYSA-N

Compound name

3-(4-imidazol-1-ylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 38
References: 139
Patents: 254.11676 Da
Monoisotopic Mass: 1.2
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]+	255.124036	159.4
[M+Na]+	277.105978	167.8
[M-H]-	253.109484	162.7
[M+NH4]+	272.150583	171.6
[M+K]+	293.079918	161.9
[M+H-H2O]+	237.114020	148.8
[M+HCOO]-	299.114961	176.4
[M+CH3COO]-	313.130611	169.9
[M+Na-2H]-	275.091426	162.1
[M]+	254.11621142	155.8
[M]-	254.11730858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe