CID 47963

O-mercaptobenzoic acid 3-(2,6-dimethylpiperidino)propyl ester hydrochloride

Structural Information

Molecular Formula
C17H25NO2S
SMILES
CC1CCCC(N1CCCOC(=O)C2=CC=CC=C2S)C
InChI
InChI=1S/C17H25NO2S/c1-13-7-5-8-14(2)18(13)11-6-12-20-17(19)15-9-3-4-10-16(15)21/h3-4,9-10,13-14,21H,5-8,11-12H2,1-2H3
InChIKey
NPDUVUDZSLQFIX-UHFFFAOYSA-N
Compound name
3-(2,6-dimethylpiperidin-1-yl)propyl 2-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1606 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16788 172.9
[M+Na]+ 330.14982 178.0
[M-H]- 306.15332 177.4
[M+NH4]+ 325.19442 187.1
[M+K]+ 346.12376 174.0
[M+H-H2O]+ 290.15786 164.8
[M+HCOO]- 352.15880 185.2
[M+CH3COO]- 366.17445 205.2
[M+Na-2H]- 328.13527 170.5
[M]+ 307.16005 174.2
[M]- 307.16115 174.2
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.