CID 76915

3,5-di-tert-butyl-o-benzoquinone

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C
InChI
InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKey
NOUZOVBGCDDMSX-UHFFFAOYSA-N
Compound name
3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

487
Patents

220.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 151.8
[M+Na]+ 243.13555 163.6
[M+NH4]+ 238.18015 159.2
[M+K]+ 259.10949 158.6
[M-H]- 219.13905 152.4
[M+Na-2H]- 241.12100 156.6
[M]+ 220.14578 153.8
[M]- 220.14688 153.8
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