CID 28843

17936-73-1

Structural Information

Molecular Formula
C9H9Cl3O
SMILES
CC1=CC=C(C=C1)C(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C9H9Cl3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3
InChIKey
YRIYSOAVLYSFEW-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(4-methylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

237.9719 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.979176 144.4
[M+Na]+ 260.961118 153.6
[M-H]- 236.964624 145.4
[M+NH4]+ 256.005723 163.0
[M+K]+ 276.935058 147.7
[M+H-H2O]+ 220.969160 142.0
[M+HCOO]- 282.970101 150.2
[M+CH3COO]- 296.985751 186.6
[M+Na-2H]- 258.946566 148.6
[M]+ 237.97135142 146.2
[M]- 237.97244858 146.2
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