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]+ 238.97918 144.4
[M+Na]+ 260.96112 153.6
[M-H]- 236.96462 145.4
[M+NH4]+ 256.00572 163.0
[M+K]+ 276.93506 147.7
[M+H-H2O]+ 220.96916 142.0
[M+HCOO]- 282.97010 150.2
[M+CH3COO]- 296.98575 186.6
[M+Na-2H]- 258.94657 148.6
[M]+ 237.97135 146.2
[M]- 237.97245 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