CID 441117

Cis-2,3-dihydrodiol ddt

Structural Information

Molecular Formula
C14H11Cl5O2
SMILES
C1=CC(=CC=C1C(C2=CC=C([C@H]([C@H]2O)O)Cl)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1
InChIKey
GSABQSGIWIDCHM-LWNNLKQOSA-N
Compound name
(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.92017 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.92745 186.4
[M+Na]+ 408.90939 200.2
[M+NH4]+ 403.95399 193.6
[M+K]+ 424.88333 191.9
[M-H]- 384.91289 187.6
[M+Na-2H]- 406.89484 191.4
[M]+ 385.91962 190.1
[M]- 385.92072 190.1
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

No patent data available for this compound.