CID 202896

Dithymyltrichloroethane

Structural Information

Molecular Formula
C22H27Cl3O2
SMILES
CC1=CC(=C(C=C1C(C2=CC(=C(C=C2C)O)C(C)C)C(Cl)(Cl)Cl)C(C)C)O
InChI
InChI=1S/C22H27Cl3O2/c1-11(2)15-9-17(13(5)7-19(15)26)21(22(23,24)25)18-10-16(12(3)4)20(27)8-14(18)6/h7-12,21,26-27H,1-6H3
InChIKey
QGVSAJOOKCTTII-UHFFFAOYSA-N
Compound name
5-methyl-2-propan-2-yl-4-[2,2,2-trichloro-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.10767 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11495 191.9
[M+Na]+ 451.09689 200.4
[M-H]- 427.10039 195.1
[M+NH4]+ 446.14149 203.5
[M+K]+ 467.07083 193.2
[M+H-H2O]+ 411.10493 188.2
[M+HCOO]- 473.10587 192.3
[M+CH3COO]- 487.12152 226.4
[M+Na-2H]- 449.08234 186.9
[M]+ 428.10712 197.4
[M]- 428.10822 197.4
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.