CID 91632

Photomirex

Structural Information

Molecular Formula
C10HCl11
SMILES
C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10HCl11/c11-2-1-3(12)5(14)4(1,13)10(20,21)7(2,16)8(5,17)6(2,15)9(3,18)19/h1H
InChIKey
KFDNXHKRTQRVGV-UHFFFAOYSA-N
Compound name
1,2,3,4,5,5,6,7,9,10,10-undecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

7
Patents

505.6652 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.67248 200.3
[M+Na]+ 528.65442 204.5
[M-H]- 504.65792 191.3
[M+NH4]+ 523.69902 207.8
[M+K]+ 544.62836 201.3
[M+H-H2O]+ 488.66246 198.4
[M+HCOO]- 550.66340 180.9
[M+CH3COO]- 564.67905 197.4
[M+Na-2H]- 526.63987 192.6
[M]+ 505.66465 194.8
[M]- 505.66575 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