CID 80018

1-methylhexyl acetate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCC(C)OC(=O)C

InChI

InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

InChIKey

VJYWBLDDQZIGJI-UHFFFAOYSA-N

Compound name

heptan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 530
Patents: 158.13068 Da
Monoisotopic Mass: 2.9
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]+	159.137956	138.0
[M+Na]+	181.119898	143.9
[M-H]-	157.123404	138.0
[M+NH4]+	176.164503	159.1
[M+K]+	197.093838	144.2
[M+H-H2O]+	141.127940	133.2
[M+HCOO]-	203.128881	159.6
[M+CH3COO]-	217.144531	180.3
[M+Na-2H]-	179.105346	141.0
[M]+	158.13013142	141.3
[M]-	158.13122858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe