CID 21417

5333-82-4

Structural Information

Molecular Formula
C8H6Cl4O
SMILES
C1=CC(=CC=C1C(C(Cl)(Cl)Cl)O)Cl
InChI
InChI=1S/C8H6Cl4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H
InChIKey
LQAPSMWXDFJNGU-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(4-chlorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

257.91727 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.92455 146.7
[M+Na]+ 280.90649 155.6
[M-H]- 256.90999 146.1
[M+NH4]+ 275.95109 163.8
[M+K]+ 296.88043 149.7
[M+H-H2O]+ 240.91453 144.8
[M+HCOO]- 302.91547 147.2
[M+CH3COO]- 316.93112 190.0
[M+Na-2H]- 278.89194 149.9
[M]+ 257.91672 147.2
[M]- 257.91782 147.2
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