CID 71308182

Dibutylone

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C
InChI
InChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3
InChIKey
USEBIPUIVPERGC-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

352
Patents

235.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 153.2
[M+Na]+ 258.11007 163.3
[M+NH4]+ 253.15467 160.9
[M+K]+ 274.08401 161.1
[M-H]- 234.11357 157.5
[M+Na-2H]- 256.09552 156.1
[M]+ 235.12030 155.7
[M]- 235.12140 155.7
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