CID 132343969

3-formyl-5-(pyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1CCN(C1)C2=CC(=CC(=C2)C(=O)O)C=O

InChI

InChI=1S/C12H13NO3/c14-8-9-5-10(12(15)16)7-11(6-9)13-3-1-2-4-13/h5-8H,1-4H2,(H,15,16)

InChIKey

LGZMVWPDSWOOMX-UHFFFAOYSA-N

Compound name

3-formyl-5-pyrrolidin-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 1.5
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	147.4
[M+Na]+	242.078758	154.3
[M-H]-	218.082264	151.4
[M+NH4]+	237.123363	165.3
[M+K]+	258.052698	151.4
[M+H-H2O]+	202.086800	140.5
[M+HCOO]-	264.087741	167.6
[M+CH3COO]-	278.103391	184.2
[M+Na-2H]-	240.064206	149.0
[M]+	219.08899142	145.4
[M]-	219.09008858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.