CID 106711

67355-38-8

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

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

InChI

InChI=1S/C10H20O2/c1-9(5-6-12-8-11)7-10(2,3)4/h8-9H,5-7H2,1-4H3

InChIKey

MMANPPDMMOUQIX-UHFFFAOYSA-N

Compound name

3,5,5-trimethylhexyl formate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 171
Patents: 172.14633 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]+	173.153606	141.7
[M+Na]+	195.135548	148.0
[M-H]-	171.139054	141.8
[M+NH4]+	190.180153	162.5
[M+K]+	211.109488	147.9
[M+H-H2O]+	155.143590	137.4
[M+HCOO]-	217.144531	162.4
[M+CH3COO]-	231.160181	182.8
[M+Na-2H]-	193.120996	146.2
[M]+	172.14578142	145.6
[M]-	172.14687858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe