PubChemLite - 7-cyclohexyl-3-(1h-tetrazol-5-yl)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine (C27H24F3N7O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24F3N7O2/c28-27(29,30)39-21-11-4-6-17(12-21)16-38-20-10-5-9-19(13-20)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8,16H2,(H,33,34,35,36)

InChIKey

CACSEXGDPGMJFW-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[3-[[3-(trifluoromethoxy)phenyl]methoxy]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]+	536.20162	222.1
[M+Na]+	558.18356	229.1
[M-H]-	534.18706	225.6
[M+NH4]+	553.22816	220.4
[M+K]+	574.15750	218.9
[M+H-H2O]+	518.19160	204.8
[M+HCOO]-	580.19254	228.0
[M+CH3COO]-	594.20819	225.8
[M+Na-2H]-	556.16901	219.6
[M]+	535.19379	218.0
[M]-	535.19489	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.20162

222.1

[M+Na]+

558.18356

229.1

[M-H]-

534.18706

225.6

[M+NH4]+

553.22816

220.4

[M+K]+

574.15750

218.9

[M+H-H2O]+

518.19160

204.8

[M+HCOO]-

580.19254

228.0

[M+CH3COO]-

594.20819

225.8

[M+Na-2H]-

556.16901

219.6

[M]+

535.19379

218.0

[M]-

535.19489

218.0

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-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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