CID 3074771

161364-88-1

Structural Information

Molecular Formula
C16H21NO4S
SMILES
CC(=O)SCC(=O)N1CCC[C@H]1COC2=CC=CC=C2OC
InChI
InChI=1S/C16H21NO4S/c1-12(18)22-11-16(19)17-9-5-6-13(17)10-21-15-8-4-3-7-14(15)20-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKey
ARYIGUABCXSPSO-ZDUSSCGKSA-N
Compound name
S-[2-[(2S)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11914 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 176.5
[M+Na]+ 346.10836 181.9
[M-H]- 322.11186 181.4
[M+NH4]+ 341.15296 191.5
[M+K]+ 362.08230 179.4
[M+H-H2O]+ 306.11640 169.0
[M+HCOO]- 368.11734 191.0
[M+CH3COO]- 382.13299 204.0
[M+Na-2H]- 344.09381 172.9
[M]+ 323.11859 180.9
[M]- 323.11969 180.9
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

No patent data available for this compound.