PubChemLite - Schembl14015086 (C25H22FN3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC=CC=C5F

InChI

InChI=1S/C25H22FN3O3/c26-19-9-5-4-8-18(19)15-10-12-17(13-11-15)23-22(16-6-2-1-3-7-16)24(30)29-21(27-23)14-20(28-29)25(31)32/h4-5,8-14,16,28H,1-3,6-7H2,(H,31,32)

InChIKey

XQULJNDNNABGBL-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(2-fluorophenyl)phenyl]-7-oxo-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]+	432.17180	203.4
[M+Na]+	454.15374	210.9
[M-H]-	430.15724	209.7
[M+NH4]+	449.19834	209.4
[M+K]+	470.12768	202.0
[M+H-H2O]+	414.16178	190.6
[M+HCOO]-	476.16272	215.5
[M+CH3COO]-	490.17837	210.4
[M+Na-2H]-	452.13919	201.3
[M]+	431.16397	199.0
[M]-	431.16507	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.17180

203.4

[M+Na]+

454.15374

210.9

[M-H]-

430.15724

209.7

[M+NH4]+

449.19834

209.4

[M+K]+

470.12768

202.0

[M+H-H2O]+

414.16178

190.6

[M+HCOO]-

476.16272

215.5

[M+CH3COO]-

490.17837

210.4

[M+Na-2H]-

452.13919

201.3

[M]+

431.16397

199.0

[M]-

431.16507

199.0

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

Schembl14015086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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