CID 785832

Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CCN(C1)C(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H13NO3/c14-12(13-5-1-2-6-13)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2
InChIKey
OHNMXDCVKSTQQF-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
Patents

219.08954 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 146.5
[M+Na]+ 242.07876 153.2
[M-H]- 218.08226 153.8
[M+NH4]+ 237.12336 165.0
[M+K]+ 258.05270 153.4
[M+H-H2O]+ 202.08680 140.7
[M+HCOO]- 264.08774 165.3
[M+CH3COO]- 278.10339 159.5
[M+Na-2H]- 240.06421 149.8
[M]+ 219.08899 146.0
[M]- 219.09009 146.0
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