CID 225283

3,3',5,5'-tetra-tert-butyl-4,4'-dibenzoquinone

Structural Information

Molecular Formula
C28H40O2
SMILES
CC(C)(C)C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
InChIKey
GQIGHOCYKUBBOE-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

763
Patents

408.30283 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.31011 195.5
[M+Na]+ 431.29205 202.3
[M-H]- 407.29555 202.5
[M+NH4]+ 426.33665 208.1
[M+K]+ 447.26599 198.4
[M+H-H2O]+ 391.30009 190.1
[M+HCOO]- 453.30103 207.2
[M+CH3COO]- 467.31668 232.0
[M+Na-2H]- 429.27750 196.0
[M]+ 408.30228 197.8
[M]- 408.30338 197.8
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