CID 16945

Mirex

Structural Information

Molecular Formula
C10Cl12
SMILES
C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
InChIKey
GVYLCNUFSHDAAW-UHFFFAOYSA-N
Compound name
1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

453
References

12072
Patents

539.6262 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.63348 203.1
[M+Na]+ 562.61542 205.8
[M-H]- 538.61892 193.6
[M+NH4]+ 557.66002 208.6
[M+K]+ 578.58936 203.6
[M+H-H2O]+ 522.62346 200.8
[M+HCOO]- 584.62440 183.8
[M+CH3COO]- 598.64005 198.8
[M+Na-2H]- 560.60087 194.3
[M]+ 539.62565 194.8
[M]- 539.62675 194.8
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

patents stripe