CID 3063658

Cyclohexanecarboxylic acid, 1-(phenylthio)-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C17H25NO2S
SMILES
CN(C)CCOC(=O)C1(CCCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C17H25NO2S/c1-18(2)13-14-20-16(19)17(11-7-4-8-12-17)21-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
InChIKey
MMDRFYAFUWVAAH-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 1-phenylsulfanylcyclohexane-1-carboxylate
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 172.4
[M+Na]+ 330.14982 182.0
[M+NH4]+ 325.19442 182.2
[M+K]+ 346.12376 171.4
[M-H]- 306.15332 176.9
[M+Na-2H]- 328.13527 180.4
[M]+ 307.16005 175.6
[M]- 307.16115 175.6
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.