CID 22234964

Isohexyl caprate

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCCCCC(=O)OCCCC(C)C

InChI

InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-13-16(17)18-14-11-12-15(2)3/h15H,4-14H2,1-3H3

InChIKey

KEIDIOZOTSZXPK-UHFFFAOYSA-N

Compound name

4-methylpentyl decanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 634
Patents: 256.24023 Da
Monoisotopic Mass: 6.2
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	170.7
[M+Na]+	279.229448	173.7
[M-H]-	255.232954	169.3
[M+NH4]+	274.274053	187.8
[M+K]+	295.203388	172.1
[M+H-H2O]+	239.237490	164.4
[M+HCOO]-	301.238431	189.9
[M+CH3COO]-	315.254081	201.3
[M+Na-2H]-	277.214896	169.8
[M]+	256.23968142	176.6
[M]-	256.24077858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe