CID 121703

835-93-8

Structural Information

Molecular Formula
C12H15NO3
SMILES
CN(C)CCC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H15NO3/c1-13(2)6-5-10(14)9-3-4-11-12(7-9)16-8-15-11/h3-4,7H,5-6,8H2,1-2H3
InChIKey
PWBLOELLKGNDKI-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

21
Patents

221.1052 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.8
[M+Na]+ 244.09442 156.4
[M-H]- 220.09792 156.7
[M+NH4]+ 239.13902 168.5
[M+K]+ 260.06836 157.9
[M+H-H2O]+ 204.10246 143.8
[M+HCOO]- 266.10340 171.9
[M+CH3COO]- 280.11905 193.8
[M+Na-2H]- 242.07987 155.4
[M]+ 221.10465 153.9
[M]- 221.10575 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe