PubChemLite - Schembl14014668 (C26H23Cl2N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C26H23Cl2N7O/c27-22-11-6-16(12-23(22)28)15-36-19-9-7-17(8-10-19)20-13-29-26-21(25-31-33-34-32-25)14-30-35(26)24(20)18-4-2-1-3-5-18/h6-14,18H,1-5,15H2,(H,31,32,33,34)

InChIKey

CTTNFLXOJXBLPW-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	520.14138	218.2
[M+Na]+	542.12332	226.9
[M-H]-	518.12682	223.8
[M+NH4]+	537.16792	218.8
[M+K]+	558.09726	216.2
[M+H-H2O]+	502.13136	201.6
[M+HCOO]-	564.13230	219.2
[M+CH3COO]-	578.14795	222.8
[M+Na-2H]-	540.10877	214.2
[M]+	519.13355	219.2
[M]-	519.13465	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.14138

218.2

[M+Na]+

542.12332

226.9

[M-H]-

518.12682

223.8

[M+NH4]+

537.16792

218.8

[M+K]+

558.09726

216.2

[M+H-H2O]+

502.13136

201.6

[M+HCOO]-

564.13230

219.2

[M+CH3COO]-

578.14795

222.8

[M+Na-2H]-

540.10877

214.2

[M]+

519.13355

219.2

[M]-

519.13465

219.2

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

Schembl14014668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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