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 180.7
[M+Na]+ 354.11342 185.0
[M-H]- 330.11692 188.8
[M+NH4]+ 349.15802 196.6
[M+K]+ 370.08736 182.3
[M+H-H2O]+ 314.12146 172.9
[M+HCOO]- 376.12240 196.8
[M+CH3COO]- 390.13805 202.4
[M+Na-2H]- 352.09887 176.9
[M]+ 331.12365 182.8
[M]- 331.12475 182.8
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.