CID 8137

Methyl 2-nonynoate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCCCC#CC(=O)OC

InChI

InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3

InChIKey

NTLJTUMJJWVCTL-UHFFFAOYSA-N

Compound name

methyl non-2-ynoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 6
References: 1913
Patents: 168.11504 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]+	169.122316	136.3
[M+Na]+	191.104258	144.9
[M-H]-	167.107764	135.9
[M+NH4]+	186.148863	155.1
[M+K]+	207.078198	143.2
[M+H-H2O]+	151.112300	125.6
[M+HCOO]-	213.113241	153.4
[M+CH3COO]-	227.128891	187.8
[M+Na-2H]-	189.089706	140.0
[M]+	168.11449142	134.4
[M]-	168.11558858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe