CID 79877

1,1,3,3-tetramethylbutyl hydroperoxide

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)(C)CC(C)(C)OO
InChI
InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3
InChIKey
MIRQGKQPLPBZQM-UHFFFAOYSA-N
Compound name
2-hydroperoxy-2,4,4-trimethylpentane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13836
Patents

146.13068 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 134.1
[M+Na]+ 169.11990 141.1
[M-H]- 145.12340 133.4
[M+NH4]+ 164.16450 155.5
[M+K]+ 185.09384 141.3
[M+H-H2O]+ 129.12794 130.9
[M+HCOO]- 191.12888 153.2
[M+CH3COO]- 205.14453 174.7
[M+Na-2H]- 167.10535 141.2
[M]+ 146.13013 136.2
[M]- 146.13123 136.2
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