CID 3069017

84245-08-9

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CN(C)CCCOC(=O)C1(CCCCC1)SC2=CC=CC=C2
InChI
InChI=1S/C18H27NO2S/c1-19(2)14-9-15-21-17(20)18(12-7-4-8-13-18)22-16-10-5-3-6-11-16/h3,5-6,10-11H,4,7-9,12-15H2,1-2H3
InChIKey
LGMURNXELNNYSJ-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 1-phenylsulfanylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 177.9
[M+Na]+ 344.16546 179.8
[M-H]- 320.16896 183.9
[M+NH4]+ 339.21006 194.1
[M+K]+ 360.13940 177.5
[M+H-H2O]+ 304.17350 169.9
[M+HCOO]- 366.17444 192.5
[M+CH3COO]- 380.19009 209.8
[M+Na-2H]- 342.15091 178.2
[M]+ 321.17569 178.7
[M]- 321.17679 178.7
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.