CID 201059

3159-98-6

Structural Information

Molecular Formula
C12H18O4
SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C)OO)OO
InChI
InChI=1S/C12H18O4/c1-11(2,15-13)9-5-7-10(8-6-9)12(3,4)16-14/h5-8,13-14H,1-4H3
InChIKey
REGMWDPZVFOJLY-UHFFFAOYSA-N
Compound name
1,4-bis(2-hydroperoxypropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

604
Patents

226.12051 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 150.6
[M+Na]+ 249.109728 157.4
[M-H]- 225.113234 151.8
[M+NH4]+ 244.154333 167.7
[M+K]+ 265.083668 156.2
[M+H-H2O]+ 209.117770 145.8
[M+HCOO]- 271.118711 168.9
[M+CH3COO]- 285.134361 185.4
[M+Na-2H]- 247.095176 157.4
[M]+ 226.11996142 153.1
[M]- 226.12105858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe