PubChemLite - Chembl157262 (C25H25F3N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C(C=C(C2=NN1)NCC(C)C)NS(=O)(=O)C3=CC=CC(=C3)C4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C25H25F3N4O2S/c1-15(2)14-29-23-13-20(12-22-16(3)30-31-24(22)23)32-35(33,34)21-9-5-7-18(11-21)17-6-4-8-19(10-17)25(26,27)28/h4-13,15,29,32H,14H2,1-3H3,(H,30,31)

InChIKey

MCDQHDQMKUTBQE-UHFFFAOYSA-N

Compound name

N-[3-methyl-7-(2-methylpropylamino)-2H-indazol-5-yl]-3-[3-(trifluoromethyl)phenyl]benzenesulfonamide

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]+	503.17232	217.3
[M+Na]+	525.15426	225.6
[M-H]-	501.15776	221.1
[M+NH4]+	520.19886	223.6
[M+K]+	541.12820	217.1
[M+H-H2O]+	485.16230	205.7
[M+HCOO]-	547.16324	227.4
[M+CH3COO]-	561.17889	241.9
[M+Na-2H]-	523.13971	218.6
[M]+	502.16449	217.6
[M]-	502.16559	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17232

217.3

[M+Na]+

525.15426

225.6

[M-H]-

501.15776

221.1

[M+NH4]+

520.19886

223.6

[M+K]+

541.12820

217.1

[M+H-H2O]+

485.16230

205.7

[M+HCOO]-

547.16324

227.4

[M+CH3COO]-

561.17889

241.9

[M+Na-2H]-

523.13971

218.6

[M]+

502.16449

217.6

[M]-

502.16559

217.6

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

Chembl157262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe