CID 162258

2-butanol peroxide

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCC(C)OOC(C)CC

InChI

InChI=1S/C8H18O2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3

InChIKey

QAPLQMROVGLYLM-UHFFFAOYSA-N

Compound name

2-butan-2-ylperoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 380
Patents: 146.13068 Da
Monoisotopic Mass: 2.8
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]+	147.137956	134.8
[M+Na]+	169.119898	140.8
[M-H]-	145.123404	134.9
[M+NH4]+	164.164503	156.4
[M+K]+	185.093838	142.0
[M+H-H2O]+	129.127940	130.1
[M+HCOO]-	191.128881	156.5
[M+CH3COO]-	205.144531	178.9
[M+Na-2H]-	167.105346	138.3
[M]+	146.13013142	138.5
[M]-	146.13122858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe