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 173.6
[M+Na]+ 330.14982 176.0
[M-H]- 306.15332 179.8
[M+NH4]+ 325.19442 190.4
[M+K]+ 346.12376 173.8
[M+H-H2O]+ 290.15786 165.8
[M+HCOO]- 352.15880 188.5
[M+CH3COO]- 366.17445 206.9
[M+Na-2H]- 328.13527 174.3
[M]+ 307.16005 174.0
[M]- 307.16115 174.0
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.