CID 117856

Dtxsid50883128

Structural Information

Molecular Formula

C₁₄H₂₈O₃

SMILES

CC(C)(C)CCCCCC(=O)OOC(C)(C)C

InChI

InChI=1S/C14H28O3/c1-13(2,3)11-9-7-8-10-12(15)16-17-14(4,5)6/h7-11H2,1-6H3

InChIKey

NMOALOSNPWTWRH-UHFFFAOYSA-N

Compound name

tert-butyl 7,7-dimethyloctaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23756
Patents: 244.20384 Da
Monoisotopic Mass: 4.8
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]+	245.211116	162.5
[M+Na]+	267.193058	167.7
[M-H]-	243.196564	162.3
[M+NH4]+	262.237663	180.7
[M+K]+	283.166998	167.6
[M+H-H2O]+	227.201100	158.0
[M+HCOO]-	289.202041	180.7
[M+CH3COO]-	303.217691	195.9
[M+Na-2H]-	265.178506	166.0
[M]+	244.20329142	168.8
[M]-	244.20438858	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe