CID 140784251

1869118-26-2

Structural Information

Molecular Formula
C18H25NO4S
SMILES
CC[C@@H]1CN(C[C@@H]1C(=O)C=S(=O)(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H25NO4S/c1-4-15-10-19(11-16(15)17(20)13-24(2,3)22)18(21)23-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3/t15-,16+/m1/s1
InChIKey
JBSDYKUHAKGYCH-CVEARBPZSA-N
Compound name
benzyl (3R,4S)-3-[2-[dimethyl(oxo)-lambda6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

351.15042 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15770 184.0
[M+Na]+ 374.13964 192.2
[M+NH4]+ 369.18424 189.0
[M+K]+ 390.11358 187.5
[M-H]- 350.14314 183.9
[M+Na-2H]- 372.12509 186.5
[M]+ 351.14987 185.2
[M]- 351.15097 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe