PubChemLite - Compound 70 [pmid: 26161824] (C26H23Cl2N5O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1NC(=O)C2=NN(C(=C2CO)C3=CC=C(C=C3)C#CCCC#N)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H23Cl2N5O3/c27-20-9-10-23(22(28)16-20)33-25(19-7-5-18(6-8-19)4-2-1-3-11-29)21(17-34)24(30-33)26(35)31-32-12-14-36-15-13-32/h5-10,16,34H,1,3,12-15,17H2,(H,31,35)

InChIKey

VQXIVPLXEIZJTH-UHFFFAOYSA-N

Compound name

5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-morpholin-4-ylpyrazole-3-carboxamide

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]+	524.12508	224.6
[M+Na]+	546.10702	234.2
[M+NH4]+	541.15162	223.2
[M+K]+	562.08096	223.4
[M-H]-	522.11052	217.0
[M+Na-2H]-	544.09247	222.8
[M]+	523.11725	222.9
[M]-	523.11835	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12508

224.6

[M+Na]+

546.10702

234.2

[M+NH4]+

541.15162

223.2

[M+K]+

562.08096

223.4

[M-H]-

522.11052

217.0

[M+Na-2H]-

544.09247

222.8

[M]+

523.11725

222.9

[M]-

523.11835

222.9

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

Compound 70 [pmid: 26161824]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe