CID 87337

Ns00053054

Structural Information

Molecular Formula
C8H12O6
SMILES
CC(C)(C)OOC(=O)C=CC(=O)OO
InChI
InChI=1S/C8H12O6/c1-8(2,3)14-13-7(10)5-4-6(9)12-11/h4-5,11H,1-3H3
InChIKey
RBZDHWBQZNJHBZ-UHFFFAOYSA-N
Compound name
4-tert-butylperoxy-4-oxobut-2-eneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3067
Patents

204.06339 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.070666 140.9
[M+Na]+ 227.052608 147.8
[M-H]- 203.056114 140.0
[M+NH4]+ 222.097213 159.4
[M+K]+ 243.026548 148.7
[M+H-H2O]+ 187.060650 136.6
[M+HCOO]- 249.061591 161.2
[M+CH3COO]- 263.077241 179.3
[M+Na-2H]- 225.038056 145.2
[M]+ 204.06284142 145.7
[M]- 204.06393858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe