Aminoazetidine derivative 9 (C24H23Cl2F2N2O2S)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC(C1)N(C2=CC(=CC(=C2)F)F)S(=O)(=O)C)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H23Cl2F2N2O2S/c1-30(24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17)14-23(15-30)29(33(2,31)32)22-12-20(27)11-21(28)13-22/h3-13,23-24H,14-15H2,1-2H3/q+1

InChIKey

DQQUOWSXOJKTEJ-UHFFFAOYSA-N

Compound name

N-[1-[bis(4-chlorophenyl)methyl]-1-methylazetidin-1-ium-3-yl]-N-(3,5-difluorophenyl)methanesulfonamide

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]+	512.089826	204.1
[M+Na]+	534.071768	210.6
[M-H]-	510.075274	212.2
[M+NH4]+	529.116373	206.7
[M+K]+	550.045708	201.1
[M+H-H2O]+	494.079810	190.2
[M+HCOO]-	556.080751	206.0
[M+CH3COO]-	570.096401	236.2
[M+Na-2H]-	532.057216	204.6
[M]+	511.08200142	214.8
[M]-	511.08309858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.089826

204.1

[M+Na]+

534.071768

210.6

[M-H]-

510.075274

212.2

[M+NH4]+

529.116373

206.7

[M+K]+

550.045708

201.1

[M+H-H2O]+

494.079810

190.2

[M+HCOO]-

556.080751

206.0

[M+CH3COO]-

570.096401

236.2

[M+Na-2H]-

532.057216

204.6

[M]+

511.08200142

214.8

[M]-

511.08309858

214.8

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

Aminoazetidine derivative 9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe