CID 6475605

Chembl503864

Structural Information

Molecular Formula
C10H13Br2Cl3
SMILES
C[C@@]1(C[C@@]([C@H](C[C@H]1Cl)Br)(CBr)Cl)/C=C/Cl
InChI
InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10-/m0/s1
InChIKey
MMMYYEWTEBVZHZ-MZXHXKKRSA-N
Compound name
(1S,2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

395.84497 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.85225 153.3
[M+Na]+ 418.83419 166.4
[M-H]- 394.83769 159.0
[M+NH4]+ 413.87879 174.0
[M+K]+ 434.80813 147.1
[M+H-H2O]+ 378.84223 164.9
[M+HCOO]- 440.84317 155.2
[M+CH3COO]- 454.85882 214.0
[M+Na-2H]- 416.81964 158.2
[M]+ 395.84442 185.8
[M]- 395.84552 185.8
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.