PubChemLite - Azetidine derivative 1 (C23H21Cl2FN2O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(CN1C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)NS(=O)(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H21Cl2FN2O2S/c1-15-22(27-31(29,30)21-12-10-20(26)11-13-21)14-28(15)23(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-13,15,22-23,27H,14H2,1H3/t15-,22?/m0/s1

InChIKey

BNBGRXOGPFOPLL-UEDXYCIISA-N

Compound name

N-[(2S)-1-[bis(4-chlorophenyl)methyl]-2-methylazetidin-3-yl]-4-fluorobenzenesulfonamide

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]+	479.07576	199.2
[M+Na]+	501.05770	206.1
[M-H]-	477.06120	207.4
[M+NH4]+	496.10230	200.9
[M+K]+	517.03164	200.9
[M+H-H2O]+	461.06574	183.3
[M+HCOO]-	523.06668	202.6
[M+CH3COO]-	537.08233	235.4
[M+Na-2H]-	499.04315	197.8
[M]+	478.06793	211.0
[M]-	478.06903	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.07576

199.2

[M+Na]+

501.05770

206.1

[M-H]-

477.06120

207.4

[M+NH4]+

496.10230

200.9

[M+K]+

517.03164

200.9

[M+H-H2O]+

461.06574

183.3

[M+HCOO]-

523.06668

202.6

[M+CH3COO]-

537.08233

235.4

[M+Na-2H]-

499.04315

197.8

[M]+

478.06793

211.0

[M]-

478.06903

211.0

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

Azetidine derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe