CID 87349414

Schembl2176989

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

C1COC2=C(N=NC=C2O1)Cl

InChI

InChI=1S/C6H5ClN2O2/c7-6-5-4(3-8-9-6)10-1-2-11-5/h3H,1-2H2

InChIKey

JJGBWMWDDPNMPK-UHFFFAOYSA-N

Compound name

5-chloro-2,3-dihydro-[1,4]dioxino[2,3-d]pyridazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 172.00395 Da
Monoisotopic Mass: 0.5
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]+	173.01123	129.2
[M+Na]+	194.99317	139.1
[M-H]-	170.99667	132.0
[M+NH4]+	190.03777	146.0
[M+K]+	210.96711	138.5
[M+H-H2O]+	155.00121	122.4
[M+HCOO]-	217.00215	142.9
[M+CH3COO]-	231.01780	142.8
[M+Na-2H]-	192.97862	140.3
[M]+	172.00340	131.2
[M]-	172.00450	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe