PubChemLite - Aminoazetidine derivative 5 (C26H24Cl2F2N2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(CN1C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)N(C4=CC(=CC(=C4)F)F)S(=O)(=O)C

InChI

InChI=1S/C26H24Cl2F2N2O4S/c1-3-36-26(33)25-23(32(37(2,34)35)22-13-20(29)12-21(30)14-22)15-31(25)24(16-4-8-18(27)9-5-16)17-6-10-19(28)11-7-17/h4-14,23-25H,3,15H2,1-2H3

InChIKey

LOJPJQZCZJCZBS-UHFFFAOYSA-N

Compound name

ethyl 1-[bis(4-chlorophenyl)methyl]-3-(3,5-difluoro-N-methylsulfonylanilino)azetidine-2-carboxylate

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]+	569.08748	218.9
[M+Na]+	591.06942	224.3
[M-H]-	567.07292	227.1
[M+NH4]+	586.11402	217.3
[M+K]+	607.04336	221.4
[M+H-H2O]+	551.07746	201.5
[M+HCOO]-	613.07840	220.3
[M+CH3COO]-	627.09405	253.6
[M+Na-2H]-	589.05487	214.1
[M]+	568.07965	233.8
[M]-	568.08075	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.08748

218.9

[M+Na]+

591.06942

224.3

[M-H]-

567.07292

227.1

[M+NH4]+

586.11402

217.3

[M+K]+

607.04336

221.4

[M+H-H2O]+

551.07746

201.5

[M+HCOO]-

613.07840

220.3

[M+CH3COO]-

627.09405

253.6

[M+Na-2H]-

589.05487

214.1

[M]+

568.07965

233.8

[M]-

568.08075

233.8

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

Aminoazetidine derivative 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe