CID 3051009

Cyclohexanecarbothioic acid, 1-phenyl-, s-(2-(diethylamino)ethyl) ester, hydrochloride

Structural Information

Molecular Formula
C19H29NOS
SMILES
CCN(CC)CCSC(=O)C1(CCCCC1)C2=CC=CC=C2
InChI
InChI=1S/C19H29NOS/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3
InChIKey
PPCZVPXZRUMJEF-UHFFFAOYSA-N
Compound name
S-[2-(diethylamino)ethyl] 1-phenylcyclohexane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.197 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20428 178.7
[M+Na]+ 342.18622 180.3
[M-H]- 318.18972 184.5
[M+NH4]+ 337.23082 195.1
[M+K]+ 358.16016 177.2
[M+H-H2O]+ 302.19426 170.6
[M+HCOO]- 364.19520 192.7
[M+CH3COO]- 378.21085 210.8
[M+Na-2H]- 340.17167 178.3
[M]+ 319.19645 178.3
[M]- 319.19755 178.3
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.