CID 27275

Einecs 239-435-8

Structural Information

Molecular Formula
C17H25NO3S
SMILES
CCN(CC)CCOC(=O)C(C1CCC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C17H25NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h5,7-8,10,13-14,20H,3-4,6,9,11-12H2,1-2H3
InChIKey
HBARBPQISBWYCG-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-2-hydroxy-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15552 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16280 179.0
[M+Na]+ 346.14474 184.8
[M+NH4]+ 341.18934 185.7
[M+K]+ 362.11868 182.0
[M-H]- 322.14824 180.4
[M+Na-2H]- 344.13019 182.1
[M]+ 323.15497 180.3
[M]- 323.15607 180.3
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.