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]+ 280.13658 165.9
[M+Na]+ 302.11852 173.0
[M-H]- 278.12202 169.3
[M+NH4]+ 297.16312 184.8
[M+K]+ 318.09246 169.2
[M+H-H2O]+ 262.12656 160.3
[M+HCOO]- 324.12750 182.8
[M+CH3COO]- 338.14315 198.2
[M+Na-2H]- 300.10397 168.9
[M]+ 279.12875 170.9
[M]- 279.12985 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.