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]+ 304.04048 166.3
[M+Na]+ 326.02242 174.2
[M-H]- 302.02592 171.9
[M+NH4]+ 321.06702 183.0
[M+K]+ 341.99636 170.3
[M+H-H2O]+ 286.03046 160.4
[M+HCOO]- 348.03140 177.2
[M+CH3COO]- 362.04705 193.5
[M+Na-2H]- 324.00787 166.8
[M]+ 303.03265 170.2
[M]- 303.03375 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