CID 4380970

Triacetone triperoxide

Structural Information

Molecular Formula
C9H18O6
SMILES
CC1(OOC(OOC(OO1)(C)C)(C)C)C
InChI
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
InChIKey
ZTLXICJMNFREPA-UHFFFAOYSA-N
Compound name
3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

51
References

1513
Patents

222.11034 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.117616 207.5
[M+Na]+ 245.099558 210.6
[M-H]- 221.103064 208.0
[M+NH4]+ 240.144163 208.1
[M+K]+ 261.073498 208.1
[M+H-H2O]+ 205.107600 200.2
[M+HCOO]- 267.108541 208.5
[M+CH3COO]- 281.124191 208.8
[M+Na-2H]- 243.085006 209.1
[M]+ 222.10979142 208.2
[M]- 222.11088858 208.2
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