PubChemLite - 3036158-98-9 (C16H19ClF2N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCN(S1(=O)=O)[C@@H]2CC(CN(C2)C(=O)OC3=CC=C(C=C3)Cl)(F)F

InChI

InChI=1S/C16H19ClF2N2O4S/c1-11-6-7-21(26(11,23)24)13-8-16(18,19)10-20(9-13)15(22)25-14-4-2-12(17)3-5-14/h2-5,11,13H,6-10H2,1H3/t11-,13-/m1/s1

InChIKey

LWZQGRRGKYWBQG-DGCLKSJQSA-N

Compound name

(4-chlorophenyl) (5R)-3,3-difluoro-5-[(5R)-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]piperidine-1-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]+	409.07948	183.4
[M+Na]+	431.06142	192.6
[M-H]-	407.06492	188.1
[M+NH4]+	426.10602	198.6
[M+K]+	447.03536	187.7
[M+H-H2O]+	391.06946	175.5
[M+HCOO]-	453.07040	188.4
[M+CH3COO]-	467.08605	214.2
[M+Na-2H]-	429.04687	180.5
[M]+	408.07165	183.7
[M]-	408.07275	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.07948

183.4

[M+Na]+

431.06142

192.6

[M-H]-

407.06492

188.1

[M+NH4]+

426.10602

198.6

[M+K]+

447.03536

187.7

[M+H-H2O]+

391.06946

175.5

[M+HCOO]-

453.07040

188.4

[M+CH3COO]-

467.08605

214.2

[M+Na-2H]-

429.04687

180.5

[M]+

408.07165

183.7

[M]-

408.07275

183.7

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

3036158-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe