CID 14717570

Pinanyl hydroperoxide

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCC2CC1(C2(C)C)OO

InChI

InChI=1S/C10H18O2/c1-7-4-5-8-6-10(7,12-11)9(8,2)3/h7-8,11H,4-6H2,1-3H3

InChIKey

QVRCRSYOVMLBKS-UHFFFAOYSA-N

Compound name

1-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 298
Patents: 170.13068 Da
Monoisotopic Mass: 2.5
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]+	171.13796	150.3
[M+Na]+	193.11990	156.6
[M-H]-	169.12340	148.9
[M+NH4]+	188.16450	172.0
[M+K]+	209.09384	157.4
[M+H-H2O]+	153.12794	143.3
[M+HCOO]-	215.12888	162.2
[M+CH3COO]-	229.14453	186.0
[M+Na-2H]-	191.10535	160.0
[M]+	170.13013	162.3
[M]-	170.13123	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe