PubChemLite - 7-cyclohexyl-6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-(1h-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (C27H23F4N7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H23F4N7O/c28-23-11-6-16(12-22(23)27(29,30)31)15-39-19-9-7-17(8-10-19)20-13-32-26-21(25-34-36-37-35-25)14-33-38(26)24(20)18-4-2-1-3-5-18/h6-14,18H,1-5,15H2,(H,34,35,36,37)

InChIKey

YJDVMQWWUSKNCH-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]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]+	538.19728	225.0
[M+Na]+	560.17922	233.3
[M-H]-	536.18272	227.6
[M+NH4]+	555.22382	223.7
[M+K]+	576.15316	221.7
[M+H-H2O]+	520.18726	207.1
[M+HCOO]-	582.18820	229.8
[M+CH3COO]-	596.20385	228.5
[M+Na-2H]-	558.16467	220.8
[M]+	537.18945	219.4
[M]-	537.19055	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19728

225.0

[M+Na]+

560.17922

233.3

[M-H]-

536.18272

227.6

[M+NH4]+

555.22382

223.7

[M+K]+

576.15316

221.7

[M+H-H2O]+

520.18726

207.1

[M+HCOO]-

582.18820

229.8

[M+CH3COO]-

596.20385

228.5

[M+Na-2H]-

558.16467

220.8

[M]+

537.18945

219.4

[M]-

537.19055

219.4

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

7-cyclohexyl-6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-(1h-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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