CID 87860

Methyl 2-hexynoate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCCC#CC(=O)OC

InChI

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3

InChIKey

DHZPZBFOJDXEHS-UHFFFAOYSA-N

Compound name

methyl hex-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 126.06808 Da
Monoisotopic Mass: 2.1
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]+	127.07536	124.2
[M+Na]+	149.05730	133.9
[M-H]-	125.06080	124.3
[M+NH4]+	144.10190	144.5
[M+K]+	165.03124	133.0
[M+H-H2O]+	109.06534	114.0
[M+HCOO]-	171.06628	142.1
[M+CH3COO]-	185.08193	179.7
[M+Na-2H]-	147.04275	129.3
[M]+	126.06753	121.3
[M]-	126.06863	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe