CID 3076657

131964-52-8

Structural Information

Molecular Formula
C16H23NO2S
SMILES
CN(C)CCCCOCC(C1=CC2=C(C=C1)SC=C2)O
InChI
InChI=1S/C16H23NO2S/c1-17(2)8-3-4-9-19-12-15(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
InChIKey
MQJJNAMTVXCEIM-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-5-yl)-2-[4-(dimethylamino)butoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.