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
2
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]+ 386.927446 175.1
[M+Na]+ 408.909388 183.0
[M-H]- 384.912894 174.4
[M+NH4]+ 403.953993 186.5
[M+K]+ 424.883328 176.7
[M+H-H2O]+ 368.917430 172.4
[M+HCOO]- 430.918371 167.5
[M+CH3COO]- 444.934021 211.2
[M+Na-2H]- 406.894836 173.3
[M]+ 385.91962142 174.1
[M]- 385.92071858 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.