CID 160714

3737-35-7

Structural Information

Molecular Formula
C17H27NO3S
SMILES
CCN(CC)CCOC(=O)C(C1CCCC1)(C2=CC=CS2)O
InChI
InChI=1S/C17H27NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h7,10,13-14,20H,3-6,8-9,11-12H2,1-2H3
InChIKey
ASXBIKGZCPZCAN-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.17117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17845 183.1
[M+Na]+ 348.16039 185.5
[M-H]- 324.16389 188.8
[M+NH4]+ 343.20499 200.5
[M+K]+ 364.13433 183.9
[M+H-H2O]+ 308.16843 176.7
[M+HCOO]- 370.16937 198.3
[M+CH3COO]- 384.18502 206.9
[M+Na-2H]- 346.14584 179.7
[M]+ 325.17062 185.7
[M]- 325.17172 185.7
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

No patent data available for this compound.