PubChemLite - Schembl14014700 (C26H24ClN7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)OC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C26H24ClN7O/c1-16-7-10-19(27)13-23(16)35-20-11-8-17(9-12-20)21-14-28-26-22(25-30-32-33-31-25)15-29-34(26)24(21)18-5-3-2-4-6-18/h7-15,18H,2-6H2,1H3,(H,30,31,32,33)

InChIKey

CQDWAZFHIPPCHE-UHFFFAOYSA-N

Compound name

6-[4-(5-chloro-2-methylphenoxy)phenyl]-7-cyclohexyl-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]+	486.18038	215.0
[M+Na]+	508.16232	223.7
[M-H]-	484.16582	221.7
[M+NH4]+	503.20692	216.4
[M+K]+	524.13626	213.0
[M+H-H2O]+	468.17036	199.2
[M+HCOO]-	530.17130	221.1
[M+CH3COO]-	544.18695	220.4
[M+Na-2H]-	506.14777	211.7
[M]+	485.17255	214.8
[M]-	485.17365	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18038

215.0

[M+Na]+

508.16232

223.7

[M-H]-

484.16582

221.7

[M+NH4]+

503.20692

216.4

[M+K]+

524.13626

213.0

[M+H-H2O]+

468.17036

199.2

[M+HCOO]-

530.17130

221.1

[M+CH3COO]-

544.18695

220.4

[M+Na-2H]-

506.14777

211.7

[M]+

485.17255

214.8

[M]-

485.17365

214.8

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

Schembl14014700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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