CID 232620

Methyl n-benzylcarbamate

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

COC(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C9H11NO2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

InChIKey

ZWZIHLRSOOMEKT-UHFFFAOYSA-N

Compound name

methyl N-benzylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 377
Patents: 165.07898 Da
Monoisotopic Mass: 1.4
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]+	166.08626	134.0
[M+Na]+	188.06820	140.6
[M-H]-	164.07170	137.6
[M+NH4]+	183.11280	154.2
[M+K]+	204.04214	139.6
[M+H-H2O]+	148.07624	127.9
[M+HCOO]-	210.07718	159.3
[M+CH3COO]-	224.09283	178.8
[M+Na-2H]-	186.05365	141.2
[M]+	165.07843	134.5
[M]-	165.07953	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe