PubChemLite - 1834610-73-9 (C35H32F3N7O3S2)

Structural Information

Molecular Formula

SMILES

C1CNCCC1CCNCC2=NC=CC(=C2)C3=C(C=CC(=C3)C4=CC(=CC=C4)C(F)(F)F)OC5=C(C=C(C=C5)S(=O)(=O)NC6=NC=NS6)C#N

InChI

InChI=1S/C35H32F3N7O3S2/c36-35(37,38)28-3-1-2-24(16-28)25-4-6-33(48-32-7-5-30(18-27(32)20-39)50(46,47)45-34-43-22-44-49-34)31(19-25)26-11-15-42-29(17-26)21-41-14-10-23-8-12-40-13-9-23/h1-7,11,15-19,22-23,40-41H,8-10,12-14,21H2,(H,43,44,45)

InChIKey

WSPHMGORSRQULF-UHFFFAOYSA-N

Compound name

3-cyano-4-[2-[2-[(2-piperidin-4-ylethylamino)methyl]pyridin-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)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]+	720.20332	259.0
[M+Na]+	742.18526	264.2
[M-H]-	718.18876	261.6
[M+NH4]+	737.22986	251.6
[M+K]+	758.15920	252.3
[M+H-H2O]+	702.19330	238.8
[M+HCOO]-	764.19424	256.1
[M+CH3COO]-	778.20989	257.5
[M+Na-2H]-	740.17071	257.3
[M]+	719.19549	249.3
[M]-	719.19659	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.20332

259.0

[M+Na]+

742.18526

264.2

[M-H]-

718.18876

261.6

[M+NH4]+

737.22986

251.6

[M+K]+

758.15920

252.3

[M+H-H2O]+

702.19330

238.8

[M+HCOO]-

764.19424

256.1

[M+CH3COO]-

778.20989

257.5

[M+Na-2H]-

740.17071

257.3

[M]+

719.19549

249.3

[M]-

719.19659

249.3

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

1834610-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe