CID 113109

4-cyclopentene-1,3-dione, 2-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]-4,5-dichloro-

Structural Information

Molecular Formula
C36H40Cl2O4
SMILES
CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C(=O)C(=C(C4=O)Cl)Cl)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C36H40Cl2O4/c1-33(2,3)19-13-17(14-20(29(19)39)34(4,5)6)23-24(25(23)26-31(41)27(37)28(38)32(26)42)18-15-21(35(7,8)9)30(40)22(16-18)36(10,11)12/h13-16H,1-12H3
InChIKey
OUEZRHUTIMKPKP-UHFFFAOYSA-N
Compound name
2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-4,5-dichlorocyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

606.23035 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.23763 228.7
[M+Na]+ 629.21957 238.5
[M-H]- 605.22307 241.3
[M+NH4]+ 624.26417 232.2
[M+K]+ 645.19351 230.0
[M+H-H2O]+ 589.22761 224.9
[M+HCOO]- 651.22855 230.2
[M+CH3COO]- 665.24420 263.2
[M+Na-2H]- 627.20502 222.3
[M]+ 606.22980 237.0
[M]- 606.23090 237.0
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

No patent data available for this compound.