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]+ 292.190716 166.4
[M+Na]+ 314.172658 169.7
[M-H]- 290.176164 169.2
[M+NH4]+ 309.217263 172.8
[M+K]+ 330.146598 170.9
[M+H-H2O]+ 274.180700 161.9
[M+HCOO]- 336.181641 174.3
[M+CH3COO]- 350.197291 233.3
[M+Na-2H]- 312.158106 166.0
[M]+ 291.18289142 167.2
[M]- 291.18398858 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.