CID 208666

Brn 2333908

Structural Information

Molecular Formula
C16H15Cl3O
SMILES
CC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H15Cl3O/c1-11-3-5-12(6-4-11)15(16(17,18)19)13-7-9-14(20-2)10-8-13/h3-10,15H,1-2H3
InChIKey
KMILMRPYBBCLQL-UHFFFAOYSA-N
Compound name
1-methoxy-4-[2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.01886 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02614 169.9
[M+Na]+ 351.00808 178.9
[M-H]- 327.01158 174.8
[M+NH4]+ 346.05268 185.5
[M+K]+ 366.98202 172.1
[M+H-H2O]+ 311.01612 164.7
[M+HCOO]- 373.01706 176.2
[M+CH3COO]- 387.03271 205.9
[M+Na-2H]- 348.99353 172.6
[M]+ 328.01831 174.5
[M]- 328.01941 174.5
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