CID 113108

63165-92-4

Structural Information

Molecular Formula
C36H40Cl4O2
SMILES
CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C(=C(C(=C4Cl)Cl)Cl)Cl)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C36H40Cl4O2/c1-33(2,3)19-13-17(14-20(31(19)41)34(4,5)6)23-24(25(23)26-27(37)29(39)30(40)28(26)38)18-15-21(35(7,8)9)32(42)22(16-18)36(10,11)12/h13-16H,1-12H3
InChIKey
FCTBSPVIRNBFRV-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3-(2,3,4,5-tetrachlorocyclopenta-2,4-dien-1-ylidene)cyclopropylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

644.1782 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.18548 251.7
[M+Na]+ 667.16742 265.9
[M+NH4]+ 662.21202 256.9
[M+K]+ 683.14136 259.4
[M-H]- 643.17092 260.0
[M+Na-2H]- 665.15287 256.1
[M]+ 644.17765 258.3
[M]- 644.17875 258.3
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