PubChemLite - Belzutifan (C17H12F3NO4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C2[C@@H]([C@@H]([C@@H](C2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)F)O

InChI

InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1

InChIKey

LOMMPXLFBTZENJ-ZACQAIPSSA-N

Compound name

3-[[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile

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]+	384.05118	182.6
[M+Na]+	406.03312	192.2
[M+NH4]+	401.07772	184.1
[M+K]+	422.00706	183.5
[M-H]-	382.03662	173.2
[M+Na-2H]-	404.01857	182.2
[M]+	383.04335	180.8
[M]-	383.04445	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.05118

182.6

[M+Na]+

406.03312

192.2

[M+NH4]+

401.07772

184.1

[M+K]+

422.00706

183.5

[M-H]-

382.03662

173.2

[M+Na-2H]-

404.01857

182.2

[M]+

383.04335

180.8

[M]-

383.04445

180.8

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

Belzutifan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe