CID 43253

1,1-bis(3,4-xylyl)-2,2,2-trichloroethane

Structural Information

Molecular Formula
C18H19Cl3
SMILES
CC1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C)C)C(Cl)(Cl)Cl)C
InChI
InChI=1S/C18H19Cl3/c1-11-5-7-15(9-13(11)3)17(18(19,20)21)16-8-6-12(2)14(4)10-16/h5-10,17H,1-4H3
InChIKey
FRWPFWGOLVNOHP-UHFFFAOYSA-N
Compound name
1,2-dimethyl-4-[2,2,2-trichloro-1-(3,4-dimethylphenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.05524 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.062516 174.7
[M+Na]+ 363.044458 184.6
[M-H]- 339.047964 179.8
[M+NH4]+ 358.089063 190.5
[M+K]+ 379.018398 177.0
[M+H-H2O]+ 323.052500 169.7
[M+HCOO]- 385.053441 180.1
[M+CH3COO]- 399.069091 211.9
[M+Na-2H]- 361.029906 175.0
[M]+ 340.05469142 179.3
[M]- 340.05578858 179.3
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

No patent data available for this compound.