CID 701378

Methyl 3-cyclopropylprop-2-ynoate

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

COC(=O)C#CC1CC1

InChI

InChI=1S/C7H8O2/c1-9-7(8)5-4-6-2-3-6/h6H,2-3H2,1H3

InChIKey

JXHTVVYMKULOIV-UHFFFAOYSA-N

Compound name

methyl 3-cyclopropylprop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 124.05243 Da
Monoisotopic Mass: 1.7
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]+	125.059706	121.9
[M+Na]+	147.041648	137.4
[M-H]-	123.045154	127.4
[M+NH4]+	142.086253	139.4
[M+K]+	163.015588	132.4
[M+H-H2O]+	107.049690	113.3
[M+HCOO]-	169.050631	141.8
[M+CH3COO]-	183.066281	181.7
[M+Na-2H]-	145.027096	129.1
[M]+	124.05188142	121.8
[M]-	124.05297858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe