PubChemLite - 7,9-dichloro-2-(naphthalen-2-yl)-1'-propyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine] (C27H27Cl2N3O)

Structural Information

Molecular Formula

SMILES

CCCN1CCC2(CC1)N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C(=CC(=C6)Cl)Cl

InChI

InChI=1S/C27H27Cl2N3O/c1-2-11-31-12-9-27(10-13-31)32-25(22-15-21(28)16-23(29)26(22)33-27)17-24(30-32)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14-16,25H,2,9-13,17H2,1H3

InChIKey

CKVYSNFCVIVVSY-UHFFFAOYSA-N

Compound name

7,9-dichloro-2-naphthalen-2-yl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

Related CIDs

2D Structure

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]+	480.16038	218.3
[M+Na]+	502.14232	227.2
[M-H]-	478.14582	223.8
[M+NH4]+	497.18692	228.4
[M+K]+	518.11626	218.2
[M+H-H2O]+	462.15036	204.3
[M+HCOO]-	524.15130	217.1
[M+CH3COO]-	538.16695	224.2
[M+Na-2H]-	500.12777	216.6
[M]+	479.15255	218.6
[M]-	479.15365	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16038

218.3

[M+Na]+

502.14232

227.2

[M-H]-

478.14582

223.8

[M+NH4]+

497.18692

228.4

[M+K]+

518.11626

218.2

[M+H-H2O]+

462.15036

204.3

[M+HCOO]-

524.15130

217.1

[M+CH3COO]-

538.16695

224.2

[M+Na-2H]-

500.12777

216.6

[M]+

479.15255

218.6

[M]-

479.15365

218.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

7,9-dichloro-2-(naphthalen-2-yl)-1'-propyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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