Oprea1_695152 (C25H26N6O3S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=CC(=N4)C)C

InChI

InChI=1S/C25H26N6O3S/c1-4-8-23-22(16-26-31(23)20-9-6-5-7-10-20)24(32)29-19-11-13-21(14-12-19)35(33,34)30-25-27-17(2)15-18(3)28-25/h5-7,9-16H,4,8H2,1-3H3,(H,29,32)(H,27,28,30)

InChIKey

ARCCIGQJJQAVFT-UHFFFAOYSA-N

Compound name

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-phenyl-5-propylpyrazole-4-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]+	491.185976	218.4
[M+Na]+	513.167918	225.8
[M-H]-	489.171424	227.1
[M+NH4]+	508.212523	221.6
[M+K]+	529.141858	218.1
[M+H-H2O]+	473.175960	206.8
[M+HCOO]-	535.176901	232.7
[M+CH3COO]-	549.192551	241.3
[M+Na-2H]-	511.153366	219.1
[M]+	490.17815142	222.3
[M]-	490.17924858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.185976

218.4

[M+Na]+

513.167918

225.8

[M-H]-

489.171424

227.1

[M+NH4]+

508.212523

221.6

[M+K]+

529.141858

218.1

[M+H-H2O]+

473.175960

206.8

[M+HCOO]-

535.176901

232.7

[M+CH3COO]-

549.192551

241.3

[M+Na-2H]-

511.153366

219.1

[M]+

490.17815142

222.3

[M]-

490.17924858

222.3

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

Oprea1_695152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe