PubChemLite - Schembl14014352 (C26H17Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=CC(=NN4C(=C3)C5=C(C=C(C=C5)Cl)Cl)C(=O)O

InChI

InChI=1S/C26H17Cl2N3O3/c27-18-8-11-20(21(28)12-18)24-13-22(29-25-14-23(26(32)33)30-31(24)25)17-6-9-19(10-7-17)34-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,32,33)

InChIKey

FZWZADZAAIVVEU-UHFFFAOYSA-N

Compound name

7-(2,4-dichlorophenyl)-5-(4-phenylmethoxyphenyl)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]+	490.07198	213.0
[M+Na]+	512.05392	223.8
[M-H]-	488.05742	221.4
[M+NH4]+	507.09852	219.0
[M+K]+	528.02786	214.8
[M+H-H2O]+	472.06196	200.6
[M+HCOO]-	534.06290	221.4
[M+CH3COO]-	548.07855	221.0
[M+Na-2H]-	510.03937	213.1
[M]+	489.06415	220.1
[M]-	489.06525	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.07198

213.0

[M+Na]+

512.05392

223.8

[M-H]-

488.05742

221.4

[M+NH4]+

507.09852

219.0

[M+K]+

528.02786

214.8

[M+H-H2O]+

472.06196

200.6

[M+HCOO]-

534.06290

221.4

[M+CH3COO]-

548.07855

221.0

[M+Na-2H]-

510.03937

213.1

[M]+

489.06415

220.1

[M]-

489.06525

220.1

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

Schembl14014352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe