PubChemLite - 7-cyclohexyl-3-(1h-tetrazol-5-yl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine (C26H22F3N7O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H22F3N7O2/c27-26(28,29)38-20-12-10-19(11-13-20)37-18-8-6-16(7-9-18)21-14-30-25-22(24-32-34-35-33-24)15-31-36(25)23(21)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H,32,33,34,35)

InChIKey

UIRNXXNTYDVXGK-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[4-(trifluoromethoxy)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]+	522.18598	218.3
[M+Na]+	544.16792	225.8
[M-H]-	520.17142	222.1
[M+NH4]+	539.21252	217.3
[M+K]+	560.14186	215.7
[M+H-H2O]+	504.17596	201.3
[M+HCOO]-	566.17690	224.6
[M+CH3COO]-	580.19255	222.4
[M+Na-2H]-	542.15337	216.3
[M]+	521.17815	214.0
[M]-	521.17925	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18598

218.3

[M+Na]+

544.16792

225.8

[M-H]-

520.17142

222.1

[M+NH4]+

539.21252

217.3

[M+K]+

560.14186

215.7

[M+H-H2O]+

504.17596

201.3

[M+HCOO]-

566.17690

224.6

[M+CH3COO]-

580.19255

222.4

[M+Na-2H]-

542.15337

216.3

[M]+

521.17815

214.0

[M]-

521.17925

214.0

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-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrazolo[1,5-a]pyrimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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