CID 3022886

2-ethylhexyl methylheptanoate

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCC(C)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C16H32O2/c1-5-8-10-11-14(4)16(17)18-13-15(7-3)12-9-6-2/h14-15H,5-13H2,1-4H3

InChIKey

YRWASMLYHBIQJF-UHFFFAOYSA-N

Compound name

2-ethylhexyl 2-methylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 256.24023 Da
Monoisotopic Mass: 6.3
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]+	257.247506	170.9
[M+Na]+	279.229448	173.7
[M-H]-	255.232954	169.7
[M+NH4]+	274.274053	188.0
[M+K]+	295.203388	172.6
[M+H-H2O]+	239.237490	164.8
[M+HCOO]-	301.238431	189.1
[M+CH3COO]-	315.254081	202.2
[M+Na-2H]-	277.214896	168.8
[M]+	256.23968142	176.2
[M]-	256.24077858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe