CID 91698906

1-(1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCCC(C(=O)C1=C2C(=CC=C1)OCO2)NC
InChI
InChI=1S/C13H17NO3/c1-3-5-10(14-2)12(15)9-6-4-7-11-13(9)17-8-16-11/h4,6-7,10,14H,3,5,8H2,1-2H3
InChIKey
VLOXGPWMPMAHSR-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-4-yl)-2-(methylamino)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 155.0
[M+Na]+ 258.11007 160.8
[M-H]- 234.11357 160.4
[M+NH4]+ 253.15467 172.5
[M+K]+ 274.08401 161.1
[M+H-H2O]+ 218.11811 149.1
[M+HCOO]- 280.11905 175.3
[M+CH3COO]- 294.13470 194.3
[M+Na-2H]- 256.09552 159.7
[M]+ 235.12030 157.6
[M]- 235.12140 157.6
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.