PubChemLite - Schembl14014346 (C27H20ClN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC(=NC3=CC(=NN23)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5)Cl

InChI

InChI=1S/C27H20ClN3O4/c1-34-25-12-9-19(13-21(25)28)24-14-22(29-26-15-23(27(32)33)30-31(24)26)18-7-10-20(11-8-18)35-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,32,33)

InChIKey

MCUFNAASOIIEQV-UHFFFAOYSA-N

Compound name

7-(3-chloro-4-methoxyphenyl)-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]+	486.12151	215.5
[M+Na]+	508.10345	225.2
[M-H]-	484.10695	224.8
[M+NH4]+	503.14805	220.9
[M+K]+	524.07739	217.3
[M+H-H2O]+	468.11149	202.6
[M+HCOO]-	530.11243	228.7
[M+CH3COO]-	544.12808	223.6
[M+Na-2H]-	506.08890	215.9
[M]+	485.11368	222.6
[M]-	485.11478	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.12151

215.5

[M+Na]+

508.10345

225.2

[M-H]-

484.10695

224.8

[M+NH4]+

503.14805

220.9

[M+K]+

524.07739

217.3

[M+H-H2O]+

468.11149

202.6

[M+HCOO]-

530.11243

228.7

[M+CH3COO]-

544.12808

223.6

[M+Na-2H]-

506.08890

215.9

[M]+

485.11368

222.6

[M]-

485.11478

222.6

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

Schembl14014346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe