CID 112755

61836-75-7

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)CC(C)(C)CCOC(=O)C

InChI

InChI=1S/C11H22O2/c1-9(2)8-11(4,5)6-7-13-10(3)12/h9H,6-8H2,1-5H3

InChIKey

GLSWNDHZBIBVLB-UHFFFAOYSA-N

Compound name

3,3,5-trimethylhexyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 122
Patents: 186.16199 Da
Monoisotopic Mass: 3.5
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]+	187.169266	146.0
[M+Na]+	209.151208	151.7
[M-H]-	185.154714	146.0
[M+NH4]+	204.195813	166.2
[M+K]+	225.125148	151.8
[M+H-H2O]+	169.159250	141.6
[M+HCOO]-	231.160191	165.5
[M+CH3COO]-	245.175841	186.7
[M+Na-2H]-	207.136656	148.8
[M]+	186.16144142	149.7
[M]-	186.16253858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe