CID 6454456

62695-55-0

Structural Information

Molecular Formula

C₁₂H₂₄O₄

SMILES

CCCCCC(=O)OCCOOC(C)(C)C

InChI

InChI=1S/C12H24O4/c1-5-6-7-8-11(13)14-9-10-15-16-12(2,3)4/h5-10H2,1-4H3

InChIKey

RVTCOWUIPRZEHC-UHFFFAOYSA-N

Compound name

2-tert-butylperoxyethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 232.16747 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]+	233.174746	157.2
[M+Na]+	255.156688	162.5
[M-H]-	231.160194	156.8
[M+NH4]+	250.201293	175.5
[M+K]+	271.130628	163.0
[M+H-H2O]+	215.164730	152.0
[M+HCOO]-	277.165671	177.7
[M+CH3COO]-	291.181321	192.1
[M+Na-2H]-	253.142136	160.8
[M]+	232.16692142	164.7
[M]-	232.16801858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe