CID 3742266

786674-04-2

Structural Information

Molecular Formula

C₂₂H₂₄ClN₃O₂

SMILES

CN1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C=CC(=C5)Cl

InChI

InChI=1S/C22H24ClN3O2/c1-25-11-9-22(10-12-25)26-20(18-13-16(23)5-8-21(18)28-22)14-19(24-26)15-3-6-17(27-2)7-4-15/h3-8,13,20H,9-12,14H2,1-2H3

InChIKey

VPRJBJBOZANNAB-UHFFFAOYSA-N

Compound name

9-chloro-2-(4-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.1557 Da
Monoisotopic Mass: 4.3
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]+	398.162976	197.5
[M+Na]+	420.144918	206.2
[M-H]-	396.148424	203.7
[M+NH4]+	415.189523	209.8
[M+K]+	436.118858	199.9
[M+H-H2O]+	380.152960	185.4
[M+HCOO]-	442.153901	203.8
[M+CH3COO]-	456.169551	205.8
[M+Na-2H]-	418.130366	198.2
[M]+	397.15515142	197.4
[M]-	397.15624858	197.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.