CID 806441

1216778-27-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

C1CCN(C1)CC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C10H13NO3/c12-10(13)9-4-3-8(14-9)7-11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)

InChIKey

XMFACEUEFDPCDJ-UHFFFAOYSA-N

Compound name

5-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 195.08954 Da
Monoisotopic Mass: -1.1
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]+	196.09682	142.0
[M+Na]+	218.07876	148.3
[M-H]-	194.08226	146.6
[M+NH4]+	213.12336	161.1
[M+K]+	234.05270	147.8
[M+H-H2O]+	178.08680	135.9
[M+HCOO]-	240.08774	162.4
[M+CH3COO]-	254.10339	178.3
[M+Na-2H]-	216.06421	143.7
[M]+	195.08899	140.9
[M]-	195.09009	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe