CID 25198074

212204-36-9

Structural Information

Molecular Formula
C13H16ClNO4S
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)CS(=O)(=O)Cl
InChI
InChI=1S/C13H16ClNO4S/c14-20(17,18)10-12-7-4-8-15(12)13(16)19-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKey
WFSXSKWRWQOOAY-LBPRGKRZSA-N
Compound name
benzyl (2S)-2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04886 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05614 170.7
[M+Na]+ 340.03808 178.2
[M-H]- 316.04158 176.2
[M+NH4]+ 335.08268 186.8
[M+K]+ 356.01202 174.1
[M+H-H2O]+ 300.04612 164.7
[M+HCOO]- 362.04706 181.3
[M+CH3COO]- 376.06271 196.5
[M+Na-2H]- 338.02353 170.7
[M]+ 317.04831 175.0
[M]- 317.04941 175.0
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.