CID 1529100

1-propanone, 3-(dimethylamino)-1-(3,4,5,6-tetrahydro-2h-1,7-benzodioxonin-9-yl)-, hydrochloride

Structural Information

Molecular Formula
C16H23NO3
SMILES
CN(C)CCC(=O)C1=CC2=C(C=C1)OCCCCCO2
InChI
InChI=1S/C16H23NO3/c1-17(2)9-8-14(18)13-6-7-15-16(12-13)20-11-5-3-4-10-19-15/h6-7,12H,3-5,8-11H2,1-2H3
InChIKey
KHSLMZYTAIUIOA-UHFFFAOYSA-N
Compound name
3-(dimethylamino)-1-(3,4,5,6-tetrahydro-2H-1,7-benzodioxonin-9-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 197.6
[M+Na]+ 300.15702 197.6
[M-H]- 276.16052 196.8
[M+NH4]+ 295.20162 197.0
[M+K]+ 316.13096 196.3
[M+H-H2O]+ 260.16506 188.2
[M+HCOO]- 322.16600 197.6
[M+CH3COO]- 336.18165 198.2
[M+Na-2H]- 298.14247 199.0
[M]+ 277.16725 197.2
[M]- 277.16835 197.2
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.