CID 12825

Betaquil

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(CC1=CC=CC=C1)OC(=O)N

InChI

InChI=1S/C10H13NO2/c1-8(13-10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12)

InChIKey

QWJRGNMSAAHHJP-UHFFFAOYSA-N

Compound name

1-phenylpropan-2-yl carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 219
Patents: 179.09464 Da
Monoisotopic Mass: 2.0
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]+	180.10192	139.5
[M+Na]+	202.08386	145.4
[M-H]-	178.08736	142.5
[M+NH4]+	197.12846	158.8
[M+K]+	218.05780	144.2
[M+H-H2O]+	162.09190	133.2
[M+HCOO]-	224.09284	162.8
[M+CH3COO]-	238.10849	182.7
[M+Na-2H]-	200.06931	143.8
[M]+	179.09409	138.8
[M]-	179.09519	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe