CID 145915776

2382476-87-9

Structural Information

Molecular Formula
C13H15ClFNO4S
SMILES
C1[C@@H](CN([C@@H]1CS(=O)(=O)Cl)C(=O)OCC2=CC=CC=C2)F
InChI
InChI=1S/C13H15ClFNO4S/c14-21(18,19)9-12-6-11(15)7-16(12)13(17)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKey
FOYVSUZSQADLKJ-RYUDHWBXSA-N
Compound name
benzyl (2S,4S)-2-(chlorosulfonylmethyl)-4-fluoropyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.03943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.04671 171.9
[M+Na]+ 358.02865 180.2
[M-H]- 334.03215 176.3
[M+NH4]+ 353.07325 187.5
[M+K]+ 374.00259 175.7
[M+H-H2O]+ 318.03669 165.2
[M+HCOO]- 380.03763 181.5
[M+CH3COO]- 394.05328 200.3
[M+Na-2H]- 356.01410 170.9
[M]+ 335.03888 175.6
[M]- 335.03998 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.