CID 430301

Nsc270722

Structural Information

Molecular Formula
C20H8Cl12O3S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C3C(C4C2C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C20H8Cl12O3S/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H,(H,33,34,35)
InChIKey
VOMSORYMYIPQON-UHFFFAOYSA-N
Compound name
1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.6456 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.65288 252.0
[M+Na]+ 770.63482 252.7
[M-H]- 746.63832 240.5
[M+NH4]+ 765.67942 256.9
[M+K]+ 786.60876 256.3
[M+H-H2O]+ 730.64286 249.6
[M+HCOO]- 792.64380 223.4
[M+CH3COO]- 806.65945 244.4
[M+Na-2H]- 768.62027 237.6
[M]+ 747.64505 236.0
[M]- 747.64615 236.0
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.