CID 14615292

Benzyl (4-oxocyclohexyl)carbamate

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

C1CC(=O)CCC1NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,17)

InChIKey

VHXBIBFCJISKFA-UHFFFAOYSA-N

Compound name

benzyl N-(4-oxocyclohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 440
Patents: 247.12085 Da
Monoisotopic Mass: 1.7
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	155.6
[M+Na]+	270.11007	159.4
[M-H]-	246.11357	161.2
[M+NH4]+	265.15467	171.9
[M+K]+	286.08401	157.1
[M+H-H2O]+	230.11811	147.8
[M+HCOO]-	292.11905	176.7
[M+CH3COO]-	306.13470	193.1
[M+Na-2H]-	268.09552	159.2
[M]+	247.12030	152.1
[M]-	247.12140	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe