PubChemLite - 7-cyclohexyl-3-(1h-tetrazol-5-yl)-6-[3-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine (C26H22F3N7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22F3N7O/c27-26(28,29)18-9-5-11-20(13-18)37-19-10-4-8-17(12-19)21-14-30-25-22(24-32-34-35-33-24)15-31-36(25)23(21)16-6-2-1-3-7-16/h4-5,8-16H,1-3,6-7H2,(H,32,33,34,35)

InChIKey

DZQQXLNSNYOAMJ-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[3-[3-(trifluoromethyl)phenoxy]phenyl]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]+	506.19108	216.8
[M+Na]+	528.17302	224.7
[M-H]-	504.17652	220.5
[M+NH4]+	523.21762	216.5
[M+K]+	544.14696	213.8
[M+H-H2O]+	488.18106	199.8
[M+HCOO]-	550.18200	223.0
[M+CH3COO]-	564.19765	221.1
[M+Na-2H]-	526.15847	214.5
[M]+	505.18325	211.3
[M]-	505.18435	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19108

216.8

[M+Na]+

528.17302

224.7

[M-H]-

504.17652

220.5

[M+NH4]+

523.21762

216.5

[M+K]+

544.14696

213.8

[M+H-H2O]+

488.18106

199.8

[M+HCOO]-

550.18200

223.0

[M+CH3COO]-

564.19765

221.1

[M+Na-2H]-

526.15847

214.5

[M]+

505.18325

211.3

[M]-

505.18435

211.3

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

7-cyclohexyl-3-(1h-tetrazol-5-yl)-6-[3-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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