CID 53419226

635311-42-1

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

C1CC(=O)CC1NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H15NO3/c15-12-7-6-11(8-12)14-13(16)17-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,16)

InChIKey

KCMRCKOQBAJKAG-UHFFFAOYSA-N

Compound name

benzyl N-(3-oxocyclopentyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 233.1052 Da
Monoisotopic Mass: 1.3
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]+	234.11248	151.9
[M+Na]+	256.09442	157.0
[M-H]-	232.09792	158.1
[M+NH4]+	251.13902	170.7
[M+K]+	272.06836	154.8
[M+H-H2O]+	216.10246	144.8
[M+HCOO]-	278.10340	175.6
[M+CH3COO]-	292.11905	189.6
[M+Na-2H]-	254.07987	154.6
[M]+	233.10465	150.2
[M]-	233.10575	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe