CID 44555394

Ammuxetine

Structural Information

Molecular Formula
C15H17NO3S
SMILES
CNCCC(C1=CC=CS1)OC2=CC=CC3=C2OCO3
InChI
InChI=1S/C15H17NO3S/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12/h2-6,9,11,16H,7-8,10H2,1H3
InChIKey
CBFMZONOKPALRY-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

291.09293 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10021 165.7
[M+Na]+ 314.08215 172.7
[M-H]- 290.08565 174.9
[M+NH4]+ 309.12675 183.5
[M+K]+ 330.05609 172.1
[M+H-H2O]+ 274.09019 160.7
[M+HCOO]- 336.09113 184.0
[M+CH3COO]- 350.10678 178.2
[M+Na-2H]- 312.06760 167.9
[M]+ 291.09238 171.4
[M]- 291.09348 171.4
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

patents stripe