PubChemLite - Schembl14015096 (C25H21F2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21F2N3O3/c26-17-10-11-18(19(27)12-17)14-6-8-16(9-7-14)23-22(15-4-2-1-3-5-15)24(31)30-21(28-23)13-20(29-30)25(32)33/h6-13,15,29H,1-5H2,(H,32,33)

InChIKey

FOJIZCCOBBOZII-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(2,4-difluorophenyl)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]+	450.16238	207.5
[M+Na]+	472.14432	215.9
[M-H]-	448.14782	212.8
[M+NH4]+	467.18892	213.0
[M+K]+	488.11826	206.6
[M+H-H2O]+	432.15236	194.0
[M+HCOO]-	494.15330	218.5
[M+CH3COO]-	508.16895	214.2
[M+Na-2H]-	470.12977	204.0
[M]+	449.15455	202.7
[M]-	449.15565	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16238

207.5

[M+Na]+

472.14432

215.9

[M-H]-

448.14782

212.8

[M+NH4]+

467.18892

213.0

[M+K]+

488.11826

206.6

[M+H-H2O]+

432.15236

194.0

[M+HCOO]-

494.15330

218.5

[M+CH3COO]-

508.16895

214.2

[M+Na-2H]-

470.12977

204.0

[M]+

449.15455

202.7

[M]-

449.15565

202.7

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

Schembl14015096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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