CID 3063969

101911-91-5

Structural Information

Molecular Formula
C18H21NO3S
SMILES
C1CCN(C1)CCC(C2=CC=CS2)OC(=O)OC3=CC=CC=C3
InChI
InChI=1S/C18H21NO3S/c20-18(21-15-7-2-1-3-8-15)22-16(17-9-6-14-23-17)10-13-19-11-4-5-12-19/h1-3,6-9,14,16H,4-5,10-13H2
InChIKey
RQOOQBDXWOUQPA-UHFFFAOYSA-N
Compound name
phenyl (3-pyrrolidin-1-yl-1-thiophen-2-ylpropyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 177.8
[M+Na]+ 354.11342 187.2
[M+NH4]+ 349.15802 185.5
[M+K]+ 370.08736 182.4
[M-H]- 330.11692 181.6
[M+Na-2H]- 352.09887 183.9
[M]+ 331.12365 180.4
[M]- 331.12475 180.4
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.