CID 117855

Neoheptaneperoxoic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CC(C)(C)CCC(=O)OOC(C)(C)C

InChI

InChI=1S/C11H22O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6/h7-8H2,1-6H3

InChIKey

VNJISVYSDHJQFR-UHFFFAOYSA-N

Compound name

tert-butyl 4,4-dimethylpentaneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3622
Patents: 202.15689 Da
Monoisotopic Mass: 3.2
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]+	203.16417	148.6
[M+Na]+	225.14611	157.0
[M+NH4]+	220.19071	154.7
[M+K]+	241.12005	153.6
[M-H]-	201.14961	145.8
[M+Na-2H]-	223.13156	150.5
[M]+	202.15634	148.9
[M]-	202.15744	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe