CID 3605536

N-benzylglutaramic 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: 42
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]+	222.112476	150.2
[M+Na]+	244.094418	155.0
[M-H]-	220.097924	151.9
[M+NH4]+	239.139023	167.1
[M+K]+	260.068358	152.7
[M+H-H2O]+	204.102460	143.6
[M+HCOO]-	266.103401	172.4
[M+CH3COO]-	280.119051	188.1
[M+Na-2H]-	242.079866	154.1
[M]+	221.10465142	150.1
[M]-	221.10574858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe