PubChemLite - Schembl14014639 (C25H22ClN7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22ClN7O/c26-18-7-4-8-20(13-18)34-19-11-9-16(10-12-19)21-14-27-25-22(24-29-31-32-30-24)15-28-33(25)23(21)17-5-2-1-3-6-17/h4,7-15,17H,1-3,5-6H2,(H,29,30,31,32)

InChIKey

ZZQYMNWPPHBPLG-UHFFFAOYSA-N

Compound name

6-[4-(3-chlorophenoxy)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]+	472.16472	208.9
[M+Na]+	494.14666	217.3
[M-H]-	470.15016	215.4
[M+NH4]+	489.19126	210.7
[M+K]+	510.12060	206.7
[M+H-H2O]+	454.15470	193.1
[M+HCOO]-	516.15564	215.4
[M+CH3COO]-	530.17129	214.6
[M+Na-2H]-	492.13211	207.0
[M]+	471.15689	208.0
[M]-	471.15799	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16472

208.9

[M+Na]+

494.14666

217.3

[M-H]-

470.15016

215.4

[M+NH4]+

489.19126

210.7

[M+K]+

510.12060

206.7

[M+H-H2O]+

454.15470

193.1

[M+HCOO]-

516.15564

215.4

[M+CH3COO]-

530.17129

214.6

[M+Na-2H]-

492.13211

207.0

[M]+

471.15689

208.0

[M]-

471.15799

208.0

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

Schembl14014639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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