PubChemLite - 7-cyclohexyl-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C27H24F3N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC(=CC=C4)OCC5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C27H24F3N3O3/c28-27(29,30)20-10-4-6-17(12-20)16-36-21-11-5-9-19(13-21)22-14-31-25-23(26(34)35)15-32-33(25)24(22)18-7-2-1-3-8-18/h4-6,9-15,18H,1-3,7-8,16H2,(H,34,35)

InChIKey

BHFMCABLZFELDP-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

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]+	496.18425	218.9
[M+Na]+	518.16619	225.1
[M-H]-	494.16969	223.2
[M+NH4]+	513.21079	222.6
[M+K]+	534.14013	216.9
[M+H-H2O]+	478.17423	203.7
[M+HCOO]-	540.17517	227.7
[M+CH3COO]-	554.19082	224.1
[M+Na-2H]-	516.15164	216.7
[M]+	495.17642	214.5
[M]-	495.17752	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18425

218.9

[M+Na]+

518.16619

225.1

[M-H]-

494.16969

223.2

[M+NH4]+

513.21079

222.6

[M+K]+

534.14013

216.9

[M+H-H2O]+

478.17423

203.7

[M+HCOO]-

540.17517

227.7

[M+CH3COO]-

554.19082

224.1

[M+Na-2H]-

516.15164

216.7

[M]+

495.17642

214.5

[M]-

495.17752

214.5

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

7-cyclohexyl-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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