CID 10270027

Ec 604-254-9

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CN(C)C(=O)[C@@H]1C[C@@H](CN1C(=O)OCC=C)SC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H22N2O4S/c1-4-10-24-18(23)20-12-14(11-15(20)16(21)19(2)3)25-17(22)13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3/t14-,15-/m0/s1
InChIKey
HOCDRPVUJNMBCM-GJZGRUSLSA-N
Compound name
prop-2-enyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

362.13004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.137316 187.4
[M+Na]+ 385.119258 191.4
[M-H]- 361.122764 193.6
[M+NH4]+ 380.163863 200.9
[M+K]+ 401.093198 189.2
[M+H-H2O]+ 345.127300 179.4
[M+HCOO]- 407.128241 202.0
[M+CH3COO]- 421.143891 216.3
[M+Na-2H]- 383.104706 182.0
[M]+ 362.12949142 190.9
[M]- 362.13058858 190.9
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