CID 139595917

Ns00007717

Structural Information

Molecular Formula
C10H9Cl5O
SMILES
CC(CC(Cl)(Cl)Cl)(C1=CC(=CC(=C1)Cl)Cl)O
InChI
InChI=1S/C10H9Cl5O/c1-9(16,5-10(13,14)15)6-2-7(11)4-8(12)3-6/h2-4,16H,5H2,1H3
InChIKey
LKTUREQAKIQUHO-UHFFFAOYSA-N
Compound name
4,4,4-trichloro-2-(3,5-dichlorophenyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.9096 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.916876 165.3
[M+Na]+ 342.898818 173.7
[M-H]- 318.902324 163.0
[M+NH4]+ 337.943423 179.4
[M+K]+ 358.872758 167.6
[M+H-H2O]+ 302.906860 163.2
[M+HCOO]- 364.907801 159.0
[M+CH3COO]- 378.923451 202.4
[M+Na-2H]- 340.884266 166.5
[M]+ 319.90905142 164.8
[M]- 319.91014858 164.8
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

No patent data available for this compound.