CID 6475609

Mertensene

Structural Information

Molecular Formula
C10H14BrCl3
SMILES
C[C@@]1(C[C@@]([C@@H](C[C@@H]1Br)Cl)(C)Cl)/C=C/Cl
InChI
InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,14)8(13)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m0/s1
InChIKey
RUGBKCUWZCCZDR-GXFJTLABSA-N
Compound name
(1R,2R,4S,5R)-4-bromo-1,2-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.93445 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.94173 149.7
[M+Na]+ 340.92367 163.2
[M-H]- 316.92717 154.5
[M+NH4]+ 335.96827 173.3
[M+K]+ 356.89761 148.1
[M+H-H2O]+ 300.93171 154.4
[M+HCOO]- 362.93265 153.7
[M+CH3COO]- 376.94830 199.7
[M+Na-2H]- 338.90912 154.4
[M]+ 317.93390 167.3
[M]- 317.93500 167.3
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.