PubChemLite - 6-cyclohexyl-7-oxo-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (C27H24F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C27H24F3N3O4/c28-27(29,30)19-8-4-5-16(13-19)15-37-20-11-9-18(10-12-20)24-23(17-6-2-1-3-7-17)25(34)33-22(31-24)14-21(32-33)26(35)36/h4-5,8-14,17,32H,1-3,6-7,15H2,(H,35,36)

InChIKey

UABOBNLERAJGJP-UHFFFAOYSA-N

Compound name

6-cyclohexyl-7-oxo-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	512.17918	221.3
[M+Na]+	534.16112	227.8
[M-H]-	510.16462	224.8
[M+NH4]+	529.20572	223.8
[M+K]+	550.13506	219.3
[M+H-H2O]+	494.16916	206.7
[M+HCOO]-	556.17010	228.9
[M+CH3COO]-	570.18575	226.1
[M+Na-2H]-	532.14657	218.4
[M]+	511.17135	216.3
[M]-	511.17245	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.17918

221.3

[M+Na]+

534.16112

227.8

[M-H]-

510.16462

224.8

[M+NH4]+

529.20572

223.8

[M+K]+

550.13506

219.3

[M+H-H2O]+

494.16916

206.7

[M+HCOO]-

556.17010

228.9

[M+CH3COO]-

570.18575

226.1

[M+Na-2H]-

532.14657

218.4

[M]+

511.17135

216.3

[M]-

511.17245

216.3

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

6-cyclohexyl-7-oxo-5-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-4h-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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