CID 3076767

1-propanone, 3-(diethylamino)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-, hydrochloride

Structural Information

Molecular Formula
C17H25NO3
SMILES
CCN(CC)CCC(=O)C1=CC2=C(C=C1)OCCCCO2
InChI
InChI=1S/C17H25NO3/c1-3-18(4-2)10-9-15(19)14-7-8-16-17(13-14)21-12-6-5-11-20-16/h7-8,13H,3-6,9-12H2,1-2H3
InChIKey
HUNPGUFPXXRFQZ-UHFFFAOYSA-N
Compound name
3-(diethylamino)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 166.4
[M+Na]+ 314.17266 169.7
[M-H]- 290.17616 169.2
[M+NH4]+ 309.21726 172.8
[M+K]+ 330.14660 170.9
[M+H-H2O]+ 274.18070 161.9
[M+HCOO]- 336.18164 174.3
[M+CH3COO]- 350.19729 233.3
[M+Na-2H]- 312.15811 166.0
[M]+ 291.18289 167.2
[M]- 291.18399 167.2
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.