CID 3063644

101329-93-5

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CN(C)CCOC(=O)C1(CCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C16H23NO2S/c1-17(2)12-13-19-15(18)16(10-6-7-11-16)20-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKey
ZTGOWDMFUYJDCR-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1-phenylsulfanylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 171.2
[M+Na]+ 316.13418 175.3
[M-H]- 292.13768 178.3
[M+NH4]+ 311.17878 190.7
[M+K]+ 332.10812 173.3
[M+H-H2O]+ 276.14222 164.3
[M+HCOO]- 338.14316 188.8
[M+CH3COO]- 352.15881 203.4
[M+Na-2H]- 314.11963 170.9
[M]+ 293.14441 173.7
[M]- 293.14551 173.7
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.