PubChemLite - 6-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (C27H23ClF3N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H23ClF3N3O4/c28-22-11-16(9-10-23(22)38-27(29,30)31)15-37-19-8-4-7-18(12-19)20-13-32-25-21(26(35)36)14-33-34(25)24(20)17-5-2-1-3-6-17/h4,7-14,17H,1-3,5-6,15H2,(H,35,36)

InChIKey

ASPIFWHDTBSNFC-UHFFFAOYSA-N

Compound name

6-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-7-cyclohexylpyrazolo[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]+	546.14021	226.5
[M+Na]+	568.12215	234.0
[M-H]-	544.12565	231.0
[M+NH4]+	563.16675	229.4
[M+K]+	584.09609	225.8
[M+H-H2O]+	528.13019	211.5
[M+HCOO]-	590.13113	231.0
[M+CH3COO]-	604.14678	231.6
[M+Na-2H]-	566.10760	223.7
[M]+	545.13238	226.5
[M]-	545.13348	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14021

226.5

[M+Na]+

568.12215

234.0

[M-H]-

544.12565

231.0

[M+NH4]+

563.16675

229.4

[M+K]+

584.09609

225.8

[M+H-H2O]+

528.13019

211.5

[M+HCOO]-

590.13113

231.0

[M+CH3COO]-

604.14678

231.6

[M+Na-2H]-

566.10760

223.7

[M]+

545.13238

226.5

[M]-

545.13348

226.5

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

6-[3-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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