CID 3058718

75510-51-9

Structural Information

Molecular Formula
C15H21NO2S
SMILES
CC(C)(C)NCC(COC1=CSC2=CC=CC=C21)O
InChI
InChI=1S/C15H21NO2S/c1-15(2,3)16-8-11(17)9-18-13-10-19-14-7-5-4-6-12(13)14/h4-7,10-11,16-17H,8-9H2,1-3H3
InChIKey
ALHMUPPTBGQUMN-UHFFFAOYSA-N
Compound name
1-(1-benzothiophen-3-yloxy)-3-(tert-butylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.136576 165.9
[M+Na]+ 302.118518 173.0
[M-H]- 278.122024 169.3
[M+NH4]+ 297.163123 184.8
[M+K]+ 318.092458 169.2
[M+H-H2O]+ 262.126560 160.3
[M+HCOO]- 324.127501 182.8
[M+CH3COO]- 338.143151 198.2
[M+Na-2H]- 300.103966 168.9
[M]+ 279.12875142 170.9
[M]- 279.12984858 170.9
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.