CID 21630827

7-(bromochloromethyl)-3r,4s,8-trichloro-3-methyl-1,5e,7e-octatriene

Structural Information

Molecular Formula
C10H11BrCl4
SMILES
C[C@@](C=C)([C@H](/C=C/C(=C\Cl)/C(Cl)Br)Cl)Cl
InChI
InChI=1S/C10H11BrCl4/c1-3-10(2,15)8(13)5-4-7(6-12)9(11)14/h3-6,8-9H,1H2,2H3/b5-4+,7-6+/t8-,9?,10+/m0/s1
InChIKey
ZMUWHDFETXWZJR-IIOCEBGXSA-N
Compound name
(1E,3E,5S,6R)-2-[bromo(chloro)methyl]-1,5,6-trichloro-6-methylocta-1,3,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.87982 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.88710 162.5
[M+Na]+ 372.86904 173.9
[M-H]- 348.87254 162.8
[M+NH4]+ 367.91364 180.4
[M+K]+ 388.84298 157.4
[M+H-H2O]+ 332.87708 166.0
[M+HCOO]- 394.87802 160.1
[M+CH3COO]- 408.89367 206.1
[M+Na-2H]- 370.85449 163.0
[M]+ 349.87927 179.3
[M]- 349.88037 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.