CID 71300672

1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-one;hydrochloride

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
InChI
InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3
InChIKey
OLVLMDVPMCIBQW-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

261.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 161.3
[M+Na]+ 284.12572 166.2
[M-H]- 260.12922 168.0
[M+NH4]+ 279.17032 177.9
[M+K]+ 300.09966 166.2
[M+H-H2O]+ 244.13376 155.0
[M+HCOO]- 306.13470 178.0
[M+CH3COO]- 320.15035 194.8
[M+Na-2H]- 282.11117 161.7
[M]+ 261.13595 161.2
[M]- 261.13705 161.2
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