CID 46946879

Benzyl (3s)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C12H14ClNO4S
SMILES
C1CN(C[C@H]1S(=O)(=O)Cl)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H14ClNO4S/c13-19(16,17)11-6-7-14(8-11)12(15)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKey
KGTKAEIBOSEJKH-NSHDSACASA-N
Compound name
benzyl (3S)-3-chlorosulfonylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

303.0332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.040476 166.3
[M+Na]+ 326.022418 174.2
[M-H]- 302.025924 171.9
[M+NH4]+ 321.067023 183.0
[M+K]+ 341.996358 170.3
[M+H-H2O]+ 286.030460 160.4
[M+HCOO]- 348.031401 177.2
[M+CH3COO]- 362.047051 193.5
[M+Na-2H]- 324.007866 166.8
[M]+ 303.03265142 170.2
[M]- 303.03374858 170.2
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

patents stripe