CID 18085

Diphenyltrichloroethane

Structural Information

Molecular Formula
C14H11Cl3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(Cl)(Cl)Cl
InChI
InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKey
ZADGQTHIZZOKGE-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-phenylethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

112
Patents

283.99265 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.999926 159.0
[M+Na]+ 306.981868 167.1
[M-H]- 282.985374 163.3
[M+NH4]+ 302.026473 175.7
[M+K]+ 322.955808 159.9
[M+H-H2O]+ 266.989910 153.8
[M+HCOO]- 328.990851 165.6
[M+CH3COO]- 343.006501 196.3
[M+Na-2H]- 304.967316 163.9
[M]+ 283.99210142 160.7
[M]- 283.99319858 160.7
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