PubChemLite - Chloro(3-cyclohexylpropyl)[?]one (C24H24ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCCN2C3=C(C=CC4=CC=CC=C43)OC5=NN=C(C=C5C2=O)Cl

InChI

InChI=1S/C24H24ClN3O2/c25-21-15-19-23(27-26-21)30-20-13-12-17-10-4-5-11-18(17)22(20)28(24(19)29)14-6-9-16-7-2-1-3-8-16/h4-5,10-13,15-16H,1-3,6-9,14H2

InChIKey

YVABKVIYWUGBDT-UHFFFAOYSA-N

Compound name

6-chloro-10-(3-cyclohexylpropyl)-2-oxa-4,5,10-triazatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-one

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]+	422.16298	202.2
[M+Na]+	444.14492	210.2
[M-H]-	420.14842	207.5
[M+NH4]+	439.18952	210.1
[M+K]+	460.11886	206.6
[M+H-H2O]+	404.15296	190.0
[M+HCOO]-	466.15390	207.7
[M+CH3COO]-	480.16955	209.2
[M+Na-2H]-	442.13037	205.2
[M]+	421.15515	200.1
[M]-	421.15625	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.16298

202.2

[M+Na]+

444.14492

210.2

[M-H]-

420.14842

207.5

[M+NH4]+

439.18952

210.1

[M+K]+

460.11886

206.6

[M+H-H2O]+

404.15296

190.0

[M+HCOO]-

466.15390

207.7

[M+CH3COO]-

480.16955

209.2

[M+Na-2H]-

442.13037

205.2

[M]+

421.15515

200.1

[M]-

421.15625

200.1

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

Chloro(3-cyclohexylpropyl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe