CID 66384

Cetiedil

Structural Information

Molecular Formula
C20H31NO2S
SMILES
C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3
InChI
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
InChIKey
MMNICIJVQJJHHF-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

72
References

954
Patents

349.20755 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21483 186.4
[M+Na]+ 372.19677 192.3
[M+NH4]+ 367.24137 193.4
[M+K]+ 388.17071 186.9
[M-H]- 348.20027 190.0
[M+Na-2H]- 370.18222 190.3
[M]+ 349.20700 188.4
[M]- 349.20810 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe