CID 19111

Carfimate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C#CC(C1=CC=CC=C1)OC(=O)N

InChI

InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)

InChIKey

MTTYXGPMZKRTCI-UHFFFAOYSA-N

Compound name

1-phenylprop-2-ynyl carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 109
Patents: 175.06332 Da
Monoisotopic Mass: 1.6
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]+	176.07060	141.8
[M+Na]+	198.05254	150.4
[M-H]-	174.05604	143.3
[M+NH4]+	193.09714	158.8
[M+K]+	214.02648	147.2
[M+H-H2O]+	158.06058	129.7
[M+HCOO]-	220.06152	159.2
[M+CH3COO]-	234.07717	189.2
[M+Na-2H]-	196.03799	144.9
[M]+	175.06277	135.0
[M]-	175.06387	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe