CID 13573478

Sr 42487

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O₂

SMILES

C1CN(CCC12OCCO2)C3=NN=C(C=C3)C4=CC=CC=C4Cl

InChI

InChI=1S/C17H18ClN3O2/c18-14-4-2-1-3-13(14)15-5-6-16(20-19-15)21-9-7-17(8-10-21)22-11-12-23-17/h1-6H,7-12H2

InChIKey

YEDOJSAKDFPMBK-UHFFFAOYSA-N

Compound name

8-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-dioxa-8-azaspiro[4.5]decane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 331.10876 Da
Monoisotopic Mass: 2.5
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]+	332.11604	177.0
[M+Na]+	354.09798	184.1
[M-H]-	330.10148	184.9
[M+NH4]+	349.14258	187.9
[M+K]+	370.07192	180.5
[M+H-H2O]+	314.10602	165.5
[M+HCOO]-	376.10696	186.2
[M+CH3COO]-	390.12261	186.5
[M+Na-2H]-	352.08343	179.8
[M]+	331.10821	174.7
[M]-	331.10931	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe