CID 144305

Methyl 2-isothiocyanato-3-phenylpropanoate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

COC(=O)C(CC1=CC=CC=C1)N=C=S

InChI

InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3

InChIKey

XIAZBEQOUOVUEY-UHFFFAOYSA-N

Compound name

methyl 2-isothiocyanato-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 221.05106 Da
Monoisotopic Mass: 3.7
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]+	222.05834	148.2
[M+Na]+	244.04028	154.8
[M-H]-	220.04378	153.1
[M+NH4]+	239.08488	167.2
[M+K]+	260.01422	152.3
[M+H-H2O]+	204.04832	141.4
[M+HCOO]-	266.04926	168.3
[M+CH3COO]-	280.06491	190.3
[M+Na-2H]-	242.02573	150.6
[M]+	221.05051	151.5
[M]-	221.05161	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe