CID 11391023

Benzyl 6-oxohexylcarbamate

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

C1=CC=C(C=C1)COC(=O)NCCCCCC=O

InChI

InChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17)

InChIKey

XPGMGPSEWHRDSL-UHFFFAOYSA-N

Compound name

benzyl N-(6-oxohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 119
Patents: 249.13649 Da
Monoisotopic Mass: 1.9
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]+	250.143766	158.7
[M+Na]+	272.125708	163.3
[M-H]-	248.129214	161.3
[M+NH4]+	267.170313	175.3
[M+K]+	288.099648	161.0
[M+H-H2O]+	232.133750	151.3
[M+HCOO]-	294.134691	182.7
[M+CH3COO]-	308.150341	195.1
[M+Na-2H]-	270.111156	163.2
[M]+	249.13594142	161.7
[M]-	249.13703858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe