CID 9901946

Edonerpic

Structural Information

Molecular Formula
C16H21NO2S
SMILES
C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O
InChI
InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2
InChIKey
HQNACSFBDBYLJP-UHFFFAOYSA-N
Compound name
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

563
Patents

291.1293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.13658 160.1
[M+Na]+ 314.11852 166.1
[M-H]- 290.12202 164.7
[M+NH4]+ 309.16312 170.8
[M+K]+ 330.09246 164.5
[M+H-H2O]+ 274.12656 147.7
[M+HCOO]- 336.12750 175.3
[M+CH3COO]- 350.14315 200.5
[M+Na-2H]- 312.10397 161.3
[M]+ 291.12875 173.6
[M]- 291.12985 173.6
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