CID 131872351

B9m2y7gmr6

Structural Information

Molecular Formula
C12H8Cl6O
SMILES
[C@H]12[C@H]3[C@H]([C@H]4[C@@H]1[C@]5([C@H]([C@@]3([C@@]4(C5(Cl)Cl)Cl)Cl)Cl)Cl)[C@@H]6[C@H]2O6
InChI
InChI=1S/C12H8Cl6O/c13-8-9(14)3-1-4-5(2(3)7-6(1)19-7)11(9,16)12(17,18)10(4,8)15/h1-8H/t1-,2+,3-,4+,5-,6-,7+,8-,9-,10+,11-/m0/s1
InChIKey
LOVDWMTZZYUFMA-MFIHWASWSA-N
Compound name
(1R,2S,3S,4S,5R,7S,8S,9R,10S,11S,13R)-3,4,5,6,6,7-hexachloro-12-oxahexacyclo[6.5.0.02,10.03,7.05,9.011,13]tridecane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

0
Patents

377.87064 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.87792 188.5
[M+Na]+ 400.85986 199.3
[M-H]- 376.86336 186.0
[M+NH4]+ 395.90446 209.7
[M+K]+ 416.83380 192.2
[M+H-H2O]+ 360.86790 188.0
[M+HCOO]- 422.86884 173.6
[M+CH3COO]- 436.88449 193.7
[M+Na-2H]- 398.84531 182.6
[M]+ 377.87009 190.0
[M]- 377.87119 190.0
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.