CID 19874

3972-13-2

Structural Information

Molecular Formula
C14H9Cl3I2
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)I)C(Cl)(Cl)Cl)I
InChI
InChI=1S/C14H9Cl3I2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13H
InChIKey
CLPVQCQBVPUQMN-UHFFFAOYSA-N
Compound name
1-iodo-4-[2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

535.78595 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.79323 175.2
[M+Na]+ 558.77517 170.0
[M-H]- 534.77867 167.5
[M+NH4]+ 553.81977 180.8
[M+K]+ 574.74911 174.7
[M+H-H2O]+ 518.78321 164.0
[M+HCOO]- 580.78415 173.3
[M+CH3COO]- 594.79980 221.2
[M+Na-2H]- 556.76062 161.6
[M]+ 535.78540 172.4
[M]- 535.78650 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe