CID 59075

101911-98-2

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CC(CN(C)C)C(C1=CC=CS1)OC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C17H21NO3S/c1-13(12-18(2)3)16(15-10-7-11-22-15)21-17(19)20-14-8-5-4-6-9-14/h4-11,13,16H,12H2,1-3H3
InChIKey
MVXPBUAFRHDNGT-UHFFFAOYSA-N
Compound name
[3-(dimethylamino)-2-methyl-1-thiophen-2-ylpropyl] phenyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 178.5
[M+Na]+ 342.11342 182.6
[M-H]- 318.11692 186.2
[M+NH4]+ 337.15802 194.9
[M+K]+ 358.08736 181.4
[M+H-H2O]+ 302.12146 170.7
[M+HCOO]- 364.12240 196.8
[M+CH3COO]- 378.13805 209.2
[M+Na-2H]- 340.09887 176.2
[M]+ 319.12365 184.0
[M]- 319.12475 184.0
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.