CID 49060

Beta-piperidinoethyl o-ethylthiobenzoate

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CCSC1=CC=CC=C1C(=O)OCCN2CCCCC2
InChI
InChI=1S/C16H23NO2S/c1-2-20-15-9-5-4-8-14(15)16(18)19-13-12-17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKey
FIQHLMDPUYIDTE-UHFFFAOYSA-N
Compound name
2-piperidin-1-ylethyl 2-ethylsulfanylbenzoate
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 169.2
[M+Na]+ 316.13418 172.9
[M-H]- 292.13768 173.0
[M+NH4]+ 311.17878 183.3
[M+K]+ 332.10812 169.1
[M+H-H2O]+ 276.14222 160.7
[M+HCOO]- 338.14316 181.8
[M+CH3COO]- 352.15881 199.8
[M+Na-2H]- 314.11963 168.6
[M]+ 293.14441 169.3
[M]- 293.14551 169.3
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.