CID 3066801

111247-66-6

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₂

SMILES

CC1=CC(=NN(C1=N)CC2=CC(=O)NO2)C3=CC=CC=C3

InChI

InChI=1S/C15H14N4O2/c1-10-7-13(11-5-3-2-4-6-11)17-19(15(10)16)9-12-8-14(20)18-21-12/h2-8,16H,9H2,1H3,(H,18,20)

InChIKey

DHLJRIFIBJGWBS-UHFFFAOYSA-N

Compound name

5-[(6-imino-5-methyl-3-phenylpyridazin-1-yl)methyl]-1,2-oxazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 282.11166 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]+	283.118936	164.4
[M+Na]+	305.100878	174.8
[M-H]-	281.104384	170.9
[M+NH4]+	300.145483	175.7
[M+K]+	321.074818	169.3
[M+H-H2O]+	265.108920	154.6
[M+HCOO]-	327.109861	185.8
[M+CH3COO]-	341.125511	176.1
[M+Na-2H]-	303.086326	169.0
[M]+	282.11111142	164.7
[M]-	282.11220858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe