CID 35733

31107-44-5

Structural Information

Molecular Formula
C14H4Cl12O
SMILES
C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H
InChIKey
CDBKZZACXQLFMK-UHFFFAOYSA-N
Compound name
1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

27
Patents

607.65247 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.65975 214.3
[M+Na]+ 630.64169 216.9
[M+NH4]+ 625.68629 217.1
[M+K]+ 646.61563 211.2
[M-H]- 606.64519 211.5
[M+Na-2H]- 628.62714 211.4
[M]+ 607.65192 214.6
[M]- 607.65302 214.6
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