CID 11368024

95484-17-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC(=O)CCNC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H15NO3/c1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)

InChIKey

QVWVVHRNMKYYBJ-UHFFFAOYSA-N

Compound name

benzyl N-(3-oxobutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 221.1052 Da
Monoisotopic Mass: 1.1
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	150.1
[M+Na]+	244.09442	155.3
[M-H]-	220.09792	153.2
[M+NH4]+	239.13902	167.8
[M+K]+	260.06836	154.0
[M+H-H2O]+	204.10246	143.2
[M+HCOO]-	266.10340	173.8
[M+CH3COO]-	280.11905	189.9
[M+Na-2H]-	242.07987	154.4
[M]+	221.10465	151.7
[M]-	221.10575	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe