CID 19403

Hercules 8717

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CNC(=O)OC1=CC=CC(=C1)OCC#C

InChI

InChI=1S/C11H11NO3/c1-3-7-14-9-5-4-6-10(8-9)15-11(13)12-2/h1,4-6,8H,7H2,2H3,(H,12,13)

InChIKey

QEAULWXPIOSTCA-UHFFFAOYSA-N

Compound name

(3-prop-2-ynoxyphenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.0739 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]+	206.08118	145.5
[M+Na]+	228.06312	154.7
[M-H]-	204.06662	147.5
[M+NH4]+	223.10772	162.0
[M+K]+	244.03706	151.9
[M+H-H2O]+	188.07116	133.1
[M+HCOO]-	250.07210	164.4
[M+CH3COO]-	264.08775	194.0
[M+Na-2H]-	226.04857	149.8
[M]+	205.07335	142.1
[M]-	205.07445	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe