CID 14375763

5,5-diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone

Structural Information

Molecular Formula
C20H22O4
SMILES
CC1=C(C=C(C(=O)C1=O)C(C)C)C2=C(C(=O)C(=O)C(=C2)C(C)C)C
InChI
InChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3
InChIKey
OTCZINUTVRBSEL-UHFFFAOYSA-N
Compound name
3-methyl-4-(2-methyl-3,4-dioxo-5-propan-2-ylcyclohexa-1,5-dien-1-yl)-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 169.3
[M+Na]+ 349.14102 179.0
[M-H]- 325.14452 177.2
[M+NH4]+ 344.18562 184.6
[M+K]+ 365.11496 175.8
[M+H-H2O]+ 309.14906 162.9
[M+HCOO]- 371.15000 188.4
[M+CH3COO]- 385.16565 217.6
[M+Na-2H]- 347.12647 165.3
[M]+ 326.15125 172.9
[M]- 326.15235 172.9
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

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