CID 785832

64654-10-0

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: 18
Patents: 219.08954 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.096816	146.5
[M+Na]+	242.078758	153.2
[M-H]-	218.082264	153.8
[M+NH4]+	237.123363	165.0
[M+K]+	258.052698	153.4
[M+H-H2O]+	202.086800	140.7
[M+HCOO]-	264.087741	165.3
[M+CH3COO]-	278.103391	159.5
[M+Na-2H]-	240.064206	149.8
[M]+	219.08899142	146.0
[M]-	219.09008858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe