CID 44148147

Isononyl heptanoate

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

CCCCCCC(=O)OCCCCCCC(C)C

InChI

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

InChIKey

HPZLYWRSZQYGCA-UHFFFAOYSA-N

Compound name

7-methyloctyl heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
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]+	257.24751	170.7
[M+Na]+	279.22945	173.7
[M-H]-	255.23295	169.3
[M+NH4]+	274.27405	187.8
[M+K]+	295.20339	172.1
[M+H-H2O]+	239.23749	164.4
[M+HCOO]-	301.23843	189.9
[M+CH3COO]-	315.25408	201.3
[M+Na-2H]-	277.21490	169.8
[M]+	256.23968	176.6
[M]-	256.24078	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe