CID 13595583

Schembl31040678

Structural Information

Molecular Formula
C17H8Cl12
SMILES
C1C2C3C(C1C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C17H8Cl12/c18-8-10(20)14(24)6-3-1-2(4(6)12(8,22)16(14,26)27)5-7(3)15(25)11(21)9(19)13(5,23)17(15,28)29/h2-7H,1H2
InChIKey
WSEXCYJMFQVEIN-UHFFFAOYSA-N
Compound name
3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

631.68884 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.696116 254.8
[M+Na]+ 654.678058 255.9
[M-H]- 630.681564 242.4
[M+NH4]+ 649.722663 261.6
[M+K]+ 670.651998 255.2
[M+H-H2O]+ 614.686100 249.2
[M+HCOO]- 676.687041 229.1
[M+CH3COO]- 690.702691 246.8
[M+Na-2H]- 652.663506 235.9
[M]+ 631.68829142 235.9
[M]- 631.68938858 235.9
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

patents stripe