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
1
Annotation Hits

0
References

2
Patents

362.13004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 187.4
[M+Na]+ 385.11926 191.4
[M-H]- 361.12276 193.6
[M+NH4]+ 380.16386 200.9
[M+K]+ 401.09320 189.2
[M+H-H2O]+ 345.12730 179.4
[M+HCOO]- 407.12824 202.0
[M+CH3COO]- 421.14389 216.3
[M+Na-2H]- 383.10471 182.0
[M]+ 362.12949 190.9
[M]- 362.13059 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