CID 441117

(1s,2s)-ddt-2,3-dihydrodiol

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 175.1
[M+Na]+ 408.90939 183.0
[M-H]- 384.91289 174.4
[M+NH4]+ 403.95399 186.5
[M+K]+ 424.88333 176.7
[M+H-H2O]+ 368.91743 172.4
[M+HCOO]- 430.91837 167.5
[M+CH3COO]- 444.93402 211.2
[M+Na-2H]- 406.89484 173.3
[M]+ 385.91962 174.1
[M]- 385.92072 174.1
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.