CID 16777617

142962-04-7

Structural Information

Molecular Formula

C₁₃H₁₃NO₅

SMILES

C1CC(N(C1)C(=O)C2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C13H13NO5/c15-12(14-5-1-2-9(14)13(16)17)8-3-4-10-11(6-8)19-7-18-10/h3-4,6,9H,1-2,5,7H2,(H,16,17)

InChIKey

PTNAENHSKZUBGX-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 263.07938 Da
Monoisotopic Mass: 1.3
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]+	264.086656	156.3
[M+Na]+	286.068598	162.5
[M-H]-	262.072104	162.5
[M+NH4]+	281.113203	172.2
[M+K]+	302.042538	162.7
[M+H-H2O]+	246.076640	150.8
[M+HCOO]-	308.077581	172.7
[M+CH3COO]-	322.093231	190.7
[M+Na-2H]-	284.054046	157.2
[M]+	263.07883142	156.3
[M]-	263.07992858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe