PubChemLite - Schembl14014571 (C25H21Cl2N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC(=CC=C5)OC6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C25H21Cl2N7O/c26-21-10-9-18(12-22(21)27)35-17-8-4-7-16(11-17)19-13-28-25-20(24-30-32-33-31-24)14-29-34(25)23(19)15-5-2-1-3-6-15/h4,7-15H,1-3,5-6H2,(H,30,31,32,33)

InChIKey

OLDFMYYKDAVPID-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-(3,4-dichlorophenoxy)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]+	506.12575	214.5
[M+Na]+	528.10769	223.7
[M-H]-	504.11119	220.2
[M+NH4]+	523.15229	215.7
[M+K]+	544.08163	213.1
[M+H-H2O]+	488.11573	198.1
[M+HCOO]-	550.11667	215.8
[M+CH3COO]-	564.13232	219.5
[M+Na-2H]-	526.09314	211.0
[M]+	505.11792	215.2
[M]-	505.11902	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.12575

214.5

[M+Na]+

528.10769

223.7

[M-H]-

504.11119

220.2

[M+NH4]+

523.15229

215.7

[M+K]+

544.08163

213.1

[M+H-H2O]+

488.11573

198.1

[M+HCOO]-

550.11667

215.8

[M+CH3COO]-

564.13232

219.5

[M+Na-2H]-

526.09314

211.0

[M]+

505.11792

215.2

[M]-

505.11902

215.2

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

Schembl14014571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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