CID 3605536

4-(benzylcarbamoyl)butanoic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

C1=CC=C(C=C1)CNC(=O)CCCC(=O)O

InChI

InChI=1S/C12H15NO3/c14-11(7-4-8-12(15)16)13-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)

InChIKey

QJKFETKWAWVFBY-UHFFFAOYSA-N

Compound name

5-(benzylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 221.1052 Da
Monoisotopic Mass: 1.0
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]+	222.11248	150.8
[M+Na]+	244.09442	160.3
[M+NH4]+	239.13902	157.1
[M+K]+	260.06836	155.2
[M-H]-	220.09792	151.3
[M+Na-2H]-	242.07987	155.4
[M]+	221.10465	151.9
[M]-	221.10575	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe