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]+ 324.126416 176.5
[M+Na]+ 346.108358 181.9
[M-H]- 322.111864 181.4
[M+NH4]+ 341.152963 191.5
[M+K]+ 362.082298 179.4
[M+H-H2O]+ 306.116400 169.0
[M+HCOO]- 368.117341 191.0
[M+CH3COO]- 382.132991 204.0
[M+Na-2H]- 344.093806 172.9
[M]+ 323.11859142 180.9
[M]- 323.11968858 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.