CID 53982816

Lactam

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

COC(=O)C(C1CCCC(=O)N1)C2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c1-18-14(17)13(10-6-3-2-4-7-10)11-8-5-9-12(16)15-11/h2-4,6-7,11,13H,5,8-9H2,1H3,(H,15,16)

InChIKey

JZKMBVWUJRPNND-UHFFFAOYSA-N

Compound name

methyl 2-(6-oxopiperidin-2-yl)-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4867
References: 10
Patents: 247.12085 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]+	248.12813	156.6
[M+Na]+	270.11007	160.5
[M-H]-	246.11357	159.5
[M+NH4]+	265.15467	171.0
[M+K]+	286.08401	157.7
[M+H-H2O]+	230.11811	148.6
[M+HCOO]-	292.11905	172.8
[M+CH3COO]-	306.13470	189.9
[M+Na-2H]-	268.09552	158.2
[M]+	247.12030	151.9
[M]-	247.12140	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe