CID 132523

T-588

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CCN(CC)CCOC[C@@H](C1=CC2=C(C=C1)SC=C2)O
InChI
InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3/t15-/m0/s1
InChIKey
KJUIRLKBYFDLAX-HNNXBMFYSA-N
Compound name
(1R)-1-(1-benzothiophen-5-yl)-2-[2-(diethylamino)ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

66
Patents

293.14496 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15224 170.0
[M+Na]+ 316.13418 176.2
[M-H]- 292.13768 174.3
[M+NH4]+ 311.17878 188.7
[M+K]+ 332.10812 173.1
[M+H-H2O]+ 276.14222 163.3
[M+HCOO]- 338.14316 188.4
[M+CH3COO]- 352.15881 204.8
[M+Na-2H]- 314.11963 170.8
[M]+ 293.14441 177.0
[M]- 293.14551 177.0
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